GENERAL INFO

Title: 000072620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.981997091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3293 0.6236 -1.2513 2.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2766 -67.4989 -74.3104 -6.4724 1.3273 1.1698

JOB |

Energies

Energy Value Units
SCF Done: -537.981959980 Eh
Zero-point correction 0.193805 Eh
Thermal correction to Energy 0.205416 Eh
Thermal correction to Enthalpy 0.206360 Eh
Thermal correction to Gibbs Free Energy 0.156942 Eh
Sum of electronic and zero-point Energies -537.788155 Eh
Sum of electronic and thermal Energies -537.776544 Eh
Sum of electronic and thermal Enthalpies -537.775600 Eh
Sum of electronic and thermal Free Energies -537.825018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4822 -0.8561 -0.6995 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0042 -68.1875 -73.3441 -7.0132 -0.9382 -1.3530

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