GENERAL INFO

Title: 000012775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10557
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: -424.815668784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0295 -1.3311 0.3167 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6472 -60.7891 -63.9595 -1.1277 -2.4835 0.3233

JOB |

Energies

Energy Value Units
SCF Done: -424.815672531 Eh
Zero-point correction 0.184513 Eh
Thermal correction to Energy 0.195109 Eh
Thermal correction to Enthalpy 0.196053 Eh
Thermal correction to Gibbs Free Energy 0.147524 Eh
Sum of electronic and zero-point Energies -424.631159 Eh
Sum of electronic and thermal Energies -424.620563 Eh
Sum of electronic and thermal Enthalpies -424.619619 Eh
Sum of electronic and thermal Free Energies -424.668148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0677 -1.2995 0.3213 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6535 -60.7581 -63.9662 -1.4608 -2.4838 0.4221

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