GENERAL INFO

Title: 000034858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26877
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: -424.813488025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 -0.7119 0.1677 0.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0713 -59.5176 -63.9787 2.2006 -2.5812 -0.4412

JOB |

Energies

Energy Value Units
SCF Done: -424.813480927 Eh
Zero-point correction 0.184834 Eh
Thermal correction to Energy 0.195184 Eh
Thermal correction to Enthalpy 0.196129 Eh
Thermal correction to Gibbs Free Energy 0.149284 Eh
Sum of electronic and zero-point Energies -424.628647 Eh
Sum of electronic and thermal Energies -424.618297 Eh
Sum of electronic and thermal Enthalpies -424.617352 Eh
Sum of electronic and thermal Free Energies -424.664197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 0.7200 0.1650 0.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0901 -59.3403 -63.9805 2.4523 2.5898 0.4617

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