GENERAL INFO

Title: 000154456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -972.641067167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4620 -1.1764 -0.0059 6.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6424 -107.9398 -137.1993 -3.3120 -0.0326 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -972.641039588 Eh
Zero-point correction 0.251704 Eh
Thermal correction to Energy 0.266631 Eh
Thermal correction to Enthalpy 0.267575 Eh
Thermal correction to Gibbs Free Energy 0.209819 Eh
Sum of electronic and zero-point Energies -972.389336 Eh
Sum of electronic and thermal Energies -972.374409 Eh
Sum of electronic and thermal Enthalpies -972.373465 Eh
Sum of electronic and thermal Free Energies -972.431220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4529 1.2251 0.0059 6.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6651 -107.9750 -137.1987 3.4616 0.0319 -0.0042

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