GENERAL INFO

Title: 000081519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 1
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: -691.194477056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.1245 -1.7544 3.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2098 -96.7293 -105.0195 -0.0291 0.0045 7.4097

JOB |

Energies

Energy Value Units
SCF Done: -691.194472557 Eh
Zero-point correction 0.225983 Eh
Thermal correction to Energy 0.238240 Eh
Thermal correction to Enthalpy 0.239184 Eh
Thermal correction to Gibbs Free Energy 0.187490 Eh
Sum of electronic and zero-point Energies -690.968489 Eh
Sum of electronic and thermal Energies -690.956233 Eh
Sum of electronic and thermal Enthalpies -690.955289 Eh
Sum of electronic and thermal Free Energies -691.006983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -3.1013 -1.7951 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2096 -96.6164 -105.1992 -0.0354 -0.0097 -7.3104

Report data Creative Commons License
This HTML file Creative Commons License