GENERAL INFO

Title: 000063771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 1
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: -1009.29269249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 0.8644 0.9643 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3172 -152.7143 -130.0287 -15.9334 4.1819 -2.1363

JOB |

Energies

Energy Value Units
SCF Done: -1009.29268486 Eh
Zero-point correction 0.298640 Eh
Thermal correction to Energy 0.317932 Eh
Thermal correction to Enthalpy 0.318876 Eh
Thermal correction to Gibbs Free Energy 0.248807 Eh
Sum of electronic and zero-point Energies -1008.994044 Eh
Sum of electronic and thermal Energies -1008.974753 Eh
Sum of electronic and thermal Enthalpies -1008.973809 Eh
Sum of electronic and thermal Free Energies -1009.043878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -0.6476 1.1193 1.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8606 -151.2720 -131.9233 -16.1418 -0.7448 6.4996

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