GENERAL INFO

Title: 000223057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.297554460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 1.3698 0.3632 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4093 -84.9948 -104.3771 -0.7891 -0.1406 5.7356

JOB |

Energies

Energy Value Units
SCF Done: -728.297571489 Eh
Zero-point correction 0.224995 Eh
Thermal correction to Energy 0.239331 Eh
Thermal correction to Enthalpy 0.240276 Eh
Thermal correction to Gibbs Free Energy 0.181344 Eh
Sum of electronic and zero-point Energies -728.072577 Eh
Sum of electronic and thermal Energies -728.058240 Eh
Sum of electronic and thermal Enthalpies -728.057296 Eh
Sum of electronic and thermal Free Energies -728.116227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -1.4639 0.0063 1.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3293 -83.3588 -105.9435 -0.6564 0.0903 -0.3447

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