GENERAL INFO

Title: 000284065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.366019790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 -0.5400 -1.2168 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8091 -85.4687 -113.4881 3.5461 -2.4239 -5.0308

JOB |

Energies

Energy Value Units
SCF Done: -766.366026946 Eh
Zero-point correction 0.231819 Eh
Thermal correction to Energy 0.246291 Eh
Thermal correction to Enthalpy 0.247235 Eh
Thermal correction to Gibbs Free Energy 0.189764 Eh
Sum of electronic and zero-point Energies -766.134208 Eh
Sum of electronic and thermal Energies -766.119736 Eh
Sum of electronic and thermal Enthalpies -766.118792 Eh
Sum of electronic and thermal Free Energies -766.176263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5118 0.6941 -1.1832 1.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9271 -87.0912 -113.7725 2.8418 1.9583 4.3611

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