GENERAL INFO

Title: 000071772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 2
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: -973.891455040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2238 0.2746 0.4689 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3011 -133.5608 -134.9776 -13.2714 -0.5958 2.7290

JOB |

Energies

Energy Value Units
SCF Done: -973.891456975 Eh
Zero-point correction 0.273782 Eh
Thermal correction to Energy 0.290607 Eh
Thermal correction to Enthalpy 0.291551 Eh
Thermal correction to Gibbs Free Energy 0.228644 Eh
Sum of electronic and zero-point Energies -973.617675 Eh
Sum of electronic and thermal Energies -973.600850 Eh
Sum of electronic and thermal Enthalpies -973.599906 Eh
Sum of electronic and thermal Free Energies -973.662813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 0.2541 0.4570 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4089 -133.7088 -134.9458 -13.1373 -0.5645 2.6912

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