GENERAL INFO

Title: 000273217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19N3O4
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: -1427.36762758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 4.3103 -2.6785 5.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8938 -169.6222 -180.7534 4.6663 -3.4561 -3.8053

JOB |

Energies

Energy Value Units
SCF Done: -1427.36762793 Eh
Zero-point correction 0.381239 Eh
Thermal correction to Energy 0.409014 Eh
Thermal correction to Enthalpy 0.409958 Eh
Thermal correction to Gibbs Free Energy 0.320545 Eh
Sum of electronic and zero-point Energies -1426.986389 Eh
Sum of electronic and thermal Energies -1426.958614 Eh
Sum of electronic and thermal Enthalpies -1426.957670 Eh
Sum of electronic and thermal Free Energies -1427.047083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9215 3.7073 -2.5607 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6509 -168.6802 -181.0815 -2.6885 -1.7733 -4.1818

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