GENERAL INFO

Title: 000285058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179447
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: -1150.30544108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9152 2.8302 1.6030 5.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0642 -162.1452 -166.9972 6.7917 -3.5831 3.7703

JOB |

Energies

Energy Value Units
SCF Done: -1150.30537098 Eh
Zero-point correction 0.428268 Eh
Thermal correction to Energy 0.450936 Eh
Thermal correction to Enthalpy 0.451881 Eh
Thermal correction to Gibbs Free Energy 0.374425 Eh
Sum of electronic and zero-point Energies -1149.877103 Eh
Sum of electronic and thermal Energies -1149.854435 Eh
Sum of electronic and thermal Enthalpies -1149.853490 Eh
Sum of electronic and thermal Free Energies -1149.930946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6251 2.1177 0.1883 5.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3489 -158.3116 -169.9586 -4.5084 -1.8194 0.0318

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