GENERAL INFO

Title: 000263255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167803
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: -728.300037928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4125 1.7642 -0.1246 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0809 -74.2613 -105.2541 -3.1292 0.3517 -2.6202

JOB |

Energies

Energy Value Units
SCF Done: -728.300066313 Eh
Zero-point correction 0.225851 Eh
Thermal correction to Energy 0.238961 Eh
Thermal correction to Enthalpy 0.239905 Eh
Thermal correction to Gibbs Free Energy 0.186764 Eh
Sum of electronic and zero-point Energies -728.074216 Eh
Sum of electronic and thermal Energies -728.061106 Eh
Sum of electronic and thermal Enthalpies -728.060161 Eh
Sum of electronic and thermal Free Energies -728.113302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 1.8712 -0.0065 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6012 -73.9162 -105.4708 0.9935 0.0026 -0.0028

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