GENERAL INFO

Title: 000013890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.274820724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 0.5432 -1.2686 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8738 -72.8169 -78.1467 -4.1382 4.1920 2.1764

JOB |

Energies

Energy Value Units
SCF Done: -577.274800209 Eh
Zero-point correction 0.223047 Eh
Thermal correction to Energy 0.235899 Eh
Thermal correction to Enthalpy 0.236843 Eh
Thermal correction to Gibbs Free Energy 0.182718 Eh
Sum of electronic and zero-point Energies -577.051754 Eh
Sum of electronic and thermal Energies -577.038901 Eh
Sum of electronic and thermal Enthalpies -577.037957 Eh
Sum of electronic and thermal Free Energies -577.092082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 0.3233 -1.3442 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0202 -73.1857 -78.6172 -3.6652 4.5581 1.7059

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