GENERAL INFO

Title: 000139838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74146
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: -973.887710036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1280 0.9093 -0.0054 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3527 -120.5759 -139.0167 6.4601 0.0444 -0.0714

JOB |

Energies

Energy Value Units
SCF Done: -973.887710262 Eh
Zero-point correction 0.271041 Eh
Thermal correction to Energy 0.287994 Eh
Thermal correction to Enthalpy 0.288938 Eh
Thermal correction to Gibbs Free Energy 0.224817 Eh
Sum of electronic and zero-point Energies -973.616669 Eh
Sum of electronic and thermal Energies -973.599716 Eh
Sum of electronic and thermal Enthalpies -973.598772 Eh
Sum of electronic and thermal Free Energies -973.662893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1826 0.7706 0.0037 2.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5605 -121.3385 -139.0154 -5.3703 0.0311 -0.0122

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