GENERAL INFO

Title: 000200080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 22 N 4 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: -1561.87325368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4981 4.3399 -0.1925 4.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1852 -208.1267 -197.9904 -2.0324 -5.3303 -1.9385

JOB |

Energies

Energy Value Units
SCF Done: -1561.87317488 Eh
Zero-point correction 0.449279 Eh
Thermal correction to Energy 0.478940 Eh
Thermal correction to Enthalpy 0.479884 Eh
Thermal correction to Gibbs Free Energy 0.384613 Eh
Sum of electronic and zero-point Energies -1561.423896 Eh
Sum of electronic and thermal Energies -1561.394235 Eh
Sum of electronic and thermal Enthalpies -1561.393290 Eh
Sum of electronic and thermal Free Energies -1561.488562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 1.0557 4.2438 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7148 -198.6660 -208.8512 3.8997 -0.5972 0.4439

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