GENERAL INFO

Title: 000154649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 5
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: -1519.56043112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1306 -8.7734 -6.6483 11.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0572 -216.3129 -194.0382 -5.5236 -28.0851 7.9024

JOB |

Energies

Energy Value Units
SCF Done: -1519.56042129 Eh
Zero-point correction 0.396106 Eh
Thermal correction to Energy 0.424431 Eh
Thermal correction to Enthalpy 0.425375 Eh
Thermal correction to Gibbs Free Energy 0.329993 Eh
Sum of electronic and zero-point Energies -1519.164315 Eh
Sum of electronic and thermal Energies -1519.135991 Eh
Sum of electronic and thermal Enthalpies -1519.135047 Eh
Sum of electronic and thermal Free Energies -1519.230428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0465 -6.3714 -8.4957 11.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6061 -219.1228 -194.0868 6.6685 -27.5946 -1.2295

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