GENERAL INFO

Title: 000010698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6439
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: -424.820809800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 1.6546 -0.0527 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0770 -53.4684 -63.7245 4.9895 0.1166 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -424.820806741 Eh
Zero-point correction 0.183388 Eh
Thermal correction to Energy 0.194440 Eh
Thermal correction to Enthalpy 0.195384 Eh
Thermal correction to Gibbs Free Energy 0.146647 Eh
Sum of electronic and zero-point Energies -424.637419 Eh
Sum of electronic and thermal Energies -424.626367 Eh
Sum of electronic and thermal Enthalpies -424.625423 Eh
Sum of electronic and thermal Free Energies -424.674160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 -1.6554 0.0533 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9370 -53.6330 -63.7239 -4.9844 -0.1292 -0.0219

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