GENERAL INFO

Title: HNC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: CHN
Calculation type: Geometry optimization Minimum
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -93.3994168127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0438 3.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1469 -12.1469 -10.3121 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.3994168127 Eh
Zero-point correction 0.016111 Eh
Thermal correction to Energy 0.018856 Eh
Thermal correction to Enthalpy 0.019799 Eh
Thermal correction to Gibbs Free Energy -0.003307 Eh
Sum of electronic and zero-point Energies -93.383305 Eh
Sum of electronic and thermal Energies -93.380561 Eh
Sum of electronic and thermal Enthalpies -93.379618 Eh
Sum of electronic and thermal Free Energies -93.402724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0438 3.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1469 -12.1469 -10.3121 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.8940876812 Eh

alpha-alpha T2 = 0.1386284888e-01 E2 = -0.4073148280e-01
alpha-beta T2 = 0.8320507467e-01 E2 = -0.2552825806e+00
beta-beta T2 = 0.1386284888e-01 E2 = -0.4073148280e-01
ANorm 0.1054007008e+01
E2 -0.3367455462e+00
EUMP2 -0.93230833227392e+02
Energy Value Units
HF -92.8940877 Eh
MP2 -93.2308332 Eh
MP3 -93.2362066 Eh
MP4D -93.2451213 Eh
MP4DQ -93.2358888 Eh
MP4SDQ -93.2402278 Eh
CCSD -93.2393859 Eh
CCSD(T) -93.2570848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.9165 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1581 -12.1581 -10.2587 0.0000 0.0000 0.0000

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