GENERAL INFO

Title: 000100759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 3
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: -1159.54437720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5443 -5.9944 0.4679 6.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0120 -170.0834 -144.9483 -4.4941 4.2502 -0.2256

JOB |

Energies

Energy Value Units
SCF Done: -1159.54438104 Eh
Zero-point correction 0.304708 Eh
Thermal correction to Energy 0.327300 Eh
Thermal correction to Enthalpy 0.328245 Eh
Thermal correction to Gibbs Free Energy 0.249665 Eh
Sum of electronic and zero-point Energies -1159.239673 Eh
Sum of electronic and thermal Energies -1159.217081 Eh
Sum of electronic and thermal Enthalpies -1159.216136 Eh
Sum of electronic and thermal Free Energies -1159.294716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 5.8938 1.4626 6.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3139 -169.7024 -145.5416 -1.9306 -5.5587 -4.9085

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