GENERAL INFO

Title: 000092219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60167
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: -728.239667858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 -3.9270 -1.5219 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5576 -107.5400 -91.0446 -1.4734 -4.3990 0.8285

JOB |

Energies

Energy Value Units
SCF Done: -728.239672546 Eh
Zero-point correction 0.224320 Eh
Thermal correction to Energy 0.238431 Eh
Thermal correction to Enthalpy 0.239375 Eh
Thermal correction to Gibbs Free Energy 0.180142 Eh
Sum of electronic and zero-point Energies -728.015352 Eh
Sum of electronic and thermal Energies -728.001242 Eh
Sum of electronic and thermal Enthalpies -728.000298 Eh
Sum of electronic and thermal Free Energies -728.059531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 3.2901 -2.5653 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8467 -95.2397 -104.4525 3.3700 1.0029 7.1738

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