GENERAL INFO

Title: 000275362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N2O
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: -1150.27205544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6545 -0.5856 0.1075 0.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5252 -142.7897 -165.2102 2.3306 3.3295 -8.0774

JOB |

Energies

Energy Value Units
SCF Done: -1150.27213091 Eh
Zero-point correction 0.423273 Eh
Thermal correction to Energy 0.447954 Eh
Thermal correction to Enthalpy 0.448898 Eh
Thermal correction to Gibbs Free Energy 0.365648 Eh
Sum of electronic and zero-point Energies -1149.848858 Eh
Sum of electronic and thermal Energies -1149.824177 Eh
Sum of electronic and thermal Enthalpies -1149.823233 Eh
Sum of electronic and thermal Free Energies -1149.906483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6110 0.6393 0.0074 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5532 -140.4107 -167.8306 -0.1860 -3.5142 -2.2437

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