GENERAL INFO

Title: 000076933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48395
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: -424.788729583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 0.0000 1.2621 1.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9779 -55.5648 -64.2611 0.0008 4.6996 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -424.788728934 Eh
Zero-point correction 0.184262 Eh
Thermal correction to Energy 0.194041 Eh
Thermal correction to Enthalpy 0.194985 Eh
Thermal correction to Gibbs Free Energy 0.146490 Eh
Sum of electronic and zero-point Energies -424.604467 Eh
Sum of electronic and thermal Energies -424.594688 Eh
Sum of electronic and thermal Enthalpies -424.593744 Eh
Sum of electronic and thermal Free Energies -424.642239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 0.0000 -1.2600 1.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9582 -55.5648 -64.3285 -0.0008 4.4301 0.0003

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