GENERAL INFO

Title: 000238965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -386.747507621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8425 -3.1112 -0.3113 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1159 -56.4951 -54.5502 8.4978 -0.2289 0.0312

JOB |

Energies

Energy Value Units
SCF Done: -386.747493765 Eh
Zero-point correction 0.180326 Eh
Thermal correction to Energy 0.189496 Eh
Thermal correction to Enthalpy 0.190440 Eh
Thermal correction to Gibbs Free Energy 0.145964 Eh
Sum of electronic and zero-point Energies -386.567167 Eh
Sum of electronic and thermal Energies -386.557998 Eh
Sum of electronic and thermal Enthalpies -386.557054 Eh
Sum of electronic and thermal Free Energies -386.601529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8057 3.0951 -0.6927 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4476 -56.7771 -54.6058 8.8064 -0.7335 0.4460

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