GENERAL INFO

Title: 000015523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11727
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: -424.815112180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 1.2033 -0.1987 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4087 -61.1612 -63.7847 -0.4408 -2.0946 -0.1555

JOB |

Energies

Energy Value Units
SCF Done: -424.815090921 Eh
Zero-point correction 0.184400 Eh
Thermal correction to Energy 0.194098 Eh
Thermal correction to Enthalpy 0.195042 Eh
Thermal correction to Gibbs Free Energy 0.149743 Eh
Sum of electronic and zero-point Energies -424.630691 Eh
Sum of electronic and thermal Energies -424.620993 Eh
Sum of electronic and thermal Enthalpies -424.620049 Eh
Sum of electronic and thermal Free Energies -424.665348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1384 -1.2241 -0.1008 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6005 -61.1543 -63.7395 -0.2509 2.3075 -0.0241

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