GENERAL INFO

Title: 000266649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O4
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: -1374.40318661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 3.9149 -5.9401 7.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9100 -158.4801 -181.1078 5.5622 -16.1351 -8.3885

JOB |

Energies

Energy Value Units
SCF Done: -1374.40314799 Eh
Zero-point correction 0.412332 Eh
Thermal correction to Energy 0.439033 Eh
Thermal correction to Enthalpy 0.439977 Eh
Thermal correction to Gibbs Free Energy 0.352293 Eh
Sum of electronic and zero-point Energies -1373.990816 Eh
Sum of electronic and thermal Energies -1373.964115 Eh
Sum of electronic and thermal Enthalpies -1373.963171 Eh
Sum of electronic and thermal Free Energies -1374.050855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0222 -3.3969 -5.9149 7.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5851 -158.3733 -172.5945 0.2564 16.1978 13.3003

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