GENERAL INFO

Title: 000010335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.819880599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 1.7089 0.0003 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6674 -60.1966 -63.7778 4.6170 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -424.819877070 Eh
Zero-point correction 0.183724 Eh
Thermal correction to Energy 0.194443 Eh
Thermal correction to Enthalpy 0.195387 Eh
Thermal correction to Gibbs Free Energy 0.148493 Eh
Sum of electronic and zero-point Energies -424.636153 Eh
Sum of electronic and thermal Energies -424.625434 Eh
Sum of electronic and thermal Enthalpies -424.624490 Eh
Sum of electronic and thermal Free Energies -424.671384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2865 1.7027 0.0003 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4557 -60.4625 -63.7778 4.3649 0.0001 -0.0004

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