GENERAL INFO

Title: TS25
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.640687070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2914 -1.9502 0.0000 2.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0272 -48.2380 -55.8200 -4.4924 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.640687070 Eh
Zero-point correction 0.125846 Eh
Thermal correction to Energy 0.132460 Eh
Thermal correction to Enthalpy 0.133404 Eh
Thermal correction to Gibbs Free Energy 0.095030 Eh
Sum of electronic and zero-point Energies -363.514841 Eh
Sum of electronic and thermal Energies -363.508227 Eh
Sum of electronic and thermal Enthalpies -363.507283 Eh
Sum of electronic and thermal Free Energies -363.545657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2914 -1.9502 0.0000 2.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0273 -48.2380 -55.8200 -4.4924 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.450835811 Eh

alpha-alpha T2 = 0.6917389312e-01 E2 = -0.1871502224e+00
alpha-beta T2 = 0.3713605610e+00 E2 = -0.1103600513e+01
beta-beta T2 = 0.6917389312e-01 E2 = -0.1871502224e+00
ANorm 0.1228701895e+01
E2 -0.1477900958e+01
EUMP2 -0.36292873676883e+03
Energy Value Units
HF -361.4508358 Eh
MP2 -362.9287368 Eh
MP3 -362.9510439 Eh
MP4D -362.9869252 Eh
MP4DQ -362.9358758 Eh
MP4SDQ -362.9552596 Eh
CCSD -362.954708 Eh
CCSD(T) -363.0440016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 -2.0098 0.0000 2.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5212 -49.8038 -56.3904 -5.1858 -0.0000 -0.0000

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