GENERAL INFO

Title: 000269559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163537
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: -728.302976906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2157 0.9413 -0.0881 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9410 -84.4943 -102.3027 3.6499 0.4255 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -728.302979891 Eh
Zero-point correction 0.224096 Eh
Thermal correction to Energy 0.237046 Eh
Thermal correction to Enthalpy 0.237990 Eh
Thermal correction to Gibbs Free Energy 0.184879 Eh
Sum of electronic and zero-point Energies -728.078884 Eh
Sum of electronic and thermal Energies -728.065934 Eh
Sum of electronic and thermal Enthalpies -728.064990 Eh
Sum of electronic and thermal Free Energies -728.118100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2227 -0.9140 -0.0016 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3457 -84.5282 -102.2954 3.9000 0.0070 0.0015

Report data Creative Commons License
This HTML file Creative Commons License