GENERAL INFO

Title: 16_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305388
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 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: -115.577835456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9944 -1.9322 -0.0002 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4574 -11.8420 -13.4120 2.3959 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.577835456 Eh
Zero-point correction 0.052098 Eh
Thermal correction to Energy 0.055396 Eh
Thermal correction to Enthalpy 0.056340 Eh
Thermal correction to Gibbs Free Energy 0.029367 Eh
Sum of electronic and zero-point Energies -115.525737 Eh
Sum of electronic and thermal Energies -115.522440 Eh
Sum of electronic and thermal Enthalpies -115.521495 Eh
Sum of electronic and thermal Free Energies -115.548468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9944 -1.9322 -0.0002 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4574 -11.8420 -13.4120 2.3959 -0.0002 -0.0000

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