GENERAL INFO

Title: 000006772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3373
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: -766.378486880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9305 0.2909 -0.1172 0.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4998 -114.1834 -107.1522 -4.5894 1.1596 -0.7076

JOB |

Energies

Energy Value Units
SCF Done: -766.378470887 Eh
Zero-point correction 0.231848 Eh
Thermal correction to Energy 0.246393 Eh
Thermal correction to Enthalpy 0.247337 Eh
Thermal correction to Gibbs Free Energy 0.188616 Eh
Sum of electronic and zero-point Energies -766.146623 Eh
Sum of electronic and thermal Energies -766.132078 Eh
Sum of electronic and thermal Enthalpies -766.131134 Eh
Sum of electronic and thermal Free Energies -766.189854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -0.2736 0.1128 0.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8985 -114.0217 -107.1331 5.3711 -1.4010 -0.7247

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