GENERAL INFO

Title: 000150721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -766.329533176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 -0.6240 -0.0360 0.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8549 -91.6880 -114.5109 -0.5580 -7.8307 -3.2696

JOB |

Energies

Energy Value Units
SCF Done: -766.329528469 Eh
Zero-point correction 0.231671 Eh
Thermal correction to Energy 0.245438 Eh
Thermal correction to Enthalpy 0.246383 Eh
Thermal correction to Gibbs Free Energy 0.192225 Eh
Sum of electronic and zero-point Energies -766.097858 Eh
Sum of electronic and thermal Energies -766.084090 Eh
Sum of electronic and thermal Enthalpies -766.083146 Eh
Sum of electronic and thermal Free Energies -766.137304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0685 0.6232 0.0294 0.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4272 -91.6070 -114.8711 0.4339 6.9653 -3.5486

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