GENERAL INFO

Title: 000020986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14645
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: -424.790978953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 3.4501 0.5597 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3690 -69.2545 -55.5299 -3.8831 -1.1959 -0.7174

JOB |

Energies

Energy Value Units
SCF Done: -424.790924283 Eh
Zero-point correction 0.188367 Eh
Thermal correction to Energy 0.196724 Eh
Thermal correction to Enthalpy 0.197669 Eh
Thermal correction to Gibbs Free Energy 0.155535 Eh
Sum of electronic and zero-point Energies -424.602558 Eh
Sum of electronic and thermal Energies -424.594200 Eh
Sum of electronic and thermal Enthalpies -424.593256 Eh
Sum of electronic and thermal Free Energies -424.635390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 -3.6246 -0.2840 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0016 -70.6234 -55.7693 1.5966 1.1274 0.0457

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