GENERAL INFO

Title: 000296980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.754268054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 -0.3573 0.4892 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1766 -60.9328 -56.3059 5.5832 -2.4516 2.9101

JOB |

Energies

Energy Value Units
SCF Done: -424.754299580 Eh
Zero-point correction 0.185883 Eh
Thermal correction to Energy 0.194568 Eh
Thermal correction to Enthalpy 0.195512 Eh
Thermal correction to Gibbs Free Energy 0.153346 Eh
Sum of electronic and zero-point Energies -424.568417 Eh
Sum of electronic and thermal Energies -424.559732 Eh
Sum of electronic and thermal Enthalpies -424.558787 Eh
Sum of electronic and thermal Free Energies -424.600953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8780 0.3678 0.6008 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5737 -60.5652 -57.2261 5.1635 3.2136 -3.6132

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