GENERAL INFO

Title: 000230613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O
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: -1151.45003789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7934 1.8695 1.6167 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7015 -151.9926 -171.4041 2.3892 2.8236 -6.5736

JOB |

Energies

Energy Value Units
SCF Done: -1151.44994858 Eh
Zero-point correction 0.445645 Eh
Thermal correction to Energy 0.470597 Eh
Thermal correction to Enthalpy 0.471541 Eh
Thermal correction to Gibbs Free Energy 0.388230 Eh
Sum of electronic and zero-point Energies -1151.004304 Eh
Sum of electronic and thermal Energies -1150.979352 Eh
Sum of electronic and thermal Enthalpies -1150.978408 Eh
Sum of electronic and thermal Free Energies -1151.061719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8679 -0.9203 2.1300 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9460 -150.2340 -173.8868 -1.1512 -2.6896 0.7500

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