GENERAL INFO

Title: 000008433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8712
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: -728.285133444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 4.5007 -0.8051 4.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7340 -102.5961 -98.7953 -1.3550 -5.2381 3.0920

JOB |

Energies

Energy Value Units
SCF Done: -728.285129472 Eh
Zero-point correction 0.224450 Eh
Thermal correction to Energy 0.238769 Eh
Thermal correction to Enthalpy 0.239713 Eh
Thermal correction to Gibbs Free Energy 0.180390 Eh
Sum of electronic and zero-point Energies -728.060679 Eh
Sum of electronic and thermal Energies -728.046360 Eh
Sum of electronic and thermal Enthalpies -728.045416 Eh
Sum of electronic and thermal Free Energies -728.104740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 -2.9358 -3.2810 4.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4942 -102.2759 -99.7649 -5.1547 2.1578 -3.2773

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