GENERAL INFO

Title: 000219567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O3
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: -1299.37674364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4007 -0.6113 -0.5984 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8804 -164.4351 -158.8320 7.0896 9.1905 -3.1637

JOB |

Energies

Energy Value Units
SCF Done: -1299.37674521 Eh
Zero-point correction 0.409684 Eh
Thermal correction to Energy 0.435442 Eh
Thermal correction to Enthalpy 0.436386 Eh
Thermal correction to Gibbs Free Energy 0.350087 Eh
Sum of electronic and zero-point Energies -1298.967061 Eh
Sum of electronic and thermal Energies -1298.941303 Eh
Sum of electronic and thermal Enthalpies -1298.940359 Eh
Sum of electronic and thermal Free Energies -1299.026658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4373 -0.5932 0.3621 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6912 -165.4523 -158.9639 -7.5010 7.9132 3.0305

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