GENERAL INFO

Title: TS452
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34998
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.585338253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -2.4013 0.8095 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5801 -47.3809 -58.8778 -7.6617 3.9584 -0.7846

JOB |

Energies

Energy Value Units
SCF Done: -363.585338253 Eh
Zero-point correction 0.120775 Eh
Thermal correction to Energy 0.128287 Eh
Thermal correction to Enthalpy 0.129231 Eh
Thermal correction to Gibbs Free Energy 0.089018 Eh
Sum of electronic and zero-point Energies -363.464563 Eh
Sum of electronic and thermal Energies -363.457051 Eh
Sum of electronic and thermal Enthalpies -363.456107 Eh
Sum of electronic and thermal Free Energies -363.496320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -2.4013 0.8095 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5801 -47.3809 -58.8778 -7.6617 3.9584 -0.7846

JOB |

Energies

Energy Value Units
SCF Done: -361.397868941 Eh

alpha-alpha T2 = 0.6799374995e-01 E2 = -0.1851072606e+00
alpha-beta T2 = 0.3697384448e+00 E2 = -0.1099263430e+01
beta-beta T2 = 0.6799374995e-01 E2 = -0.1851072606e+00
ANorm 0.1227080252e+01
E2 -0.1469477951e+01
EUMP2 -0.36286734689197e+03
Energy Value Units
HF -361.3978689 Eh
MP2 -362.8673469 Eh
MP3 -362.89458 Eh
MP4D -362.9300113 Eh
MP4DQ -362.8802014 Eh
MP4SDQ -362.8967878 Eh
CCSD -362.8952976 Eh
CCSD(T) -362.9813531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -2.5288 0.9602 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0956 -48.2947 -59.5904 -7.6282 4.5478 -0.9045

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