GENERAL INFO

Title: 000062743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44180
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: -972.633415735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9439 -0.4260 0.0015 7.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4367 -108.9936 -137.1400 -5.2649 0.0097 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -972.633434933 Eh
Zero-point correction 0.251119 Eh
Thermal correction to Energy 0.266162 Eh
Thermal correction to Enthalpy 0.267106 Eh
Thermal correction to Gibbs Free Energy 0.208714 Eh
Sum of electronic and zero-point Energies -972.382316 Eh
Sum of electronic and thermal Energies -972.367273 Eh
Sum of electronic and thermal Enthalpies -972.366329 Eh
Sum of electronic and thermal Free Energies -972.424721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9512 0.2609 0.0015 7.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2865 -108.7870 -137.1413 -4.3005 -0.0093 -0.0023

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