GENERAL INFO

Title: 000289687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183197
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: -1151.45018226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8056 -0.8888 -0.1793 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9023 -142.6802 -172.0607 10.8348 -1.1380 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -1151.45017379 Eh
Zero-point correction 0.447706 Eh
Thermal correction to Energy 0.472043 Eh
Thermal correction to Enthalpy 0.472987 Eh
Thermal correction to Gibbs Free Energy 0.391731 Eh
Sum of electronic and zero-point Energies -1151.002468 Eh
Sum of electronic and thermal Energies -1150.978131 Eh
Sum of electronic and thermal Enthalpies -1150.977187 Eh
Sum of electronic and thermal Free Energies -1151.058443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7911 0.9376 -0.2298 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6974 -143.0233 -172.0507 10.4249 1.5859 -0.2095

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