GENERAL INFO

Title: 000074648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41976
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: -424.803181622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 0.1928 -1.7053 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1115 -55.2355 -64.5911 2.2759 -7.2841 5.3720

JOB |

Energies

Energy Value Units
SCF Done: -424.803172558 Eh
Zero-point correction 0.185336 Eh
Thermal correction to Energy 0.194775 Eh
Thermal correction to Enthalpy 0.195719 Eh
Thermal correction to Gibbs Free Energy 0.150358 Eh
Sum of electronic and zero-point Energies -424.617837 Eh
Sum of electronic and thermal Energies -424.608397 Eh
Sum of electronic and thermal Enthalpies -424.607453 Eh
Sum of electronic and thermal Free Energies -424.652815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6089 0.2475 1.6927 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1778 -55.2725 -64.6154 -2.4539 -7.0913 -5.2365

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