GENERAL INFO

Title: 000182509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 O 2
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: -1281.92149156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 0.7480 0.5218 3.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0986 -175.0360 -163.2884 1.4750 -8.7609 0.7179

JOB |

Energies

Energy Value Units
SCF Done: -1281.92145436 Eh
Zero-point correction 0.466219 Eh
Thermal correction to Energy 0.494136 Eh
Thermal correction to Enthalpy 0.495080 Eh
Thermal correction to Gibbs Free Energy 0.404322 Eh
Sum of electronic and zero-point Energies -1281.455235 Eh
Sum of electronic and thermal Energies -1281.427319 Eh
Sum of electronic and thermal Enthalpies -1281.426374 Eh
Sum of electronic and thermal Free Energies -1281.517132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1561 -1.1887 0.8780 3.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7970 -175.4488 -164.6029 3.3122 7.4222 2.5703

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