GENERAL INFO

Title: ch3oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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: -115.714405144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 -1.5203 0.0000 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5909 -11.9896 -13.5824 2.2246 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.714405144 Eh
Zero-point correction 0.051474 Eh
Thermal correction to Energy 0.054764 Eh
Thermal correction to Enthalpy 0.055708 Eh
Thermal correction to Gibbs Free Energy 0.028753 Eh
Sum of electronic and zero-point Energies -115.662931 Eh
Sum of electronic and thermal Energies -115.659641 Eh
Sum of electronic and thermal Enthalpies -115.658697 Eh
Sum of electronic and thermal Free Energies -115.685652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 -1.5203 0.0000 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5909 -11.9896 -13.5824 2.2246 0.0000 0.0000

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