GENERAL INFO

Title: 000272190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171456
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: -766.349939681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0504 0.7079 0.2598 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3468 -91.5531 -105.2745 0.0775 2.1148 -2.6073

JOB |

Energies

Energy Value Units
SCF Done: -766.349908795 Eh
Zero-point correction 0.231779 Eh
Thermal correction to Energy 0.245694 Eh
Thermal correction to Enthalpy 0.246638 Eh
Thermal correction to Gibbs Free Energy 0.190899 Eh
Sum of electronic and zero-point Energies -766.118130 Eh
Sum of electronic and thermal Energies -766.104215 Eh
Sum of electronic and thermal Enthalpies -766.103271 Eh
Sum of electronic and thermal Free Energies -766.159010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0010 -0.7866 -0.2260 1.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0852 -92.0881 -104.9085 -0.4551 -1.7611 -3.7133

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