GENERAL INFO

Title: 000063622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 4 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: -1482.36200394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1466 0.3411 2.1252 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8297 -186.1090 -183.3684 -12.8599 5.2738 14.0901

JOB |

Energies

Energy Value Units
SCF Done: -1482.36197673 Eh
Zero-point correction 0.384533 Eh
Thermal correction to Energy 0.411661 Eh
Thermal correction to Enthalpy 0.412605 Eh
Thermal correction to Gibbs Free Energy 0.323628 Eh
Sum of electronic and zero-point Energies -1481.977444 Eh
Sum of electronic and thermal Energies -1481.950316 Eh
Sum of electronic and thermal Enthalpies -1481.949371 Eh
Sum of electronic and thermal Free Energies -1482.038348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 1.2736 -1.9479 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1908 -174.9262 -194.8480 9.4601 9.3341 -10.5742

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