GENERAL INFO

Title: 000085343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -728.266664686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 4.1183 -2.2066 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9211 -112.5834 -88.3090 0.3350 -0.0762 1.3944

JOB |

Energies

Energy Value Units
SCF Done: -728.266665422 Eh
Zero-point correction 0.225023 Eh
Thermal correction to Energy 0.237923 Eh
Thermal correction to Enthalpy 0.238868 Eh
Thermal correction to Gibbs Free Energy 0.184919 Eh
Sum of electronic and zero-point Energies -728.041642 Eh
Sum of electronic and thermal Energies -728.028742 Eh
Sum of electronic and thermal Enthalpies -728.027798 Eh
Sum of electronic and thermal Free Energies -728.081746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 -4.1337 2.1784 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9168 -112.2726 -88.3322 -0.1030 0.0648 1.1802

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