GENERAL INFO

Title: 000257928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161399
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: -728.323996521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -0.0893 -1.0091 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6264 -81.7858 -105.6664 -0.8167 -5.3245 -3.4430

JOB |

Energies

Energy Value Units
SCF Done: -728.323968136 Eh
Zero-point correction 0.225034 Eh
Thermal correction to Energy 0.239188 Eh
Thermal correction to Enthalpy 0.240132 Eh
Thermal correction to Gibbs Free Energy 0.182183 Eh
Sum of electronic and zero-point Energies -728.098935 Eh
Sum of electronic and thermal Energies -728.084780 Eh
Sum of electronic and thermal Enthalpies -728.083836 Eh
Sum of electronic and thermal Free Energies -728.141785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 -0.0304 -1.0176 1.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6763 -81.7405 -105.6954 -0.4551 -5.3712 -3.2101

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