GENERAL INFO

Title: 000023082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 1 O 3
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: -1250.01717959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3498 -1.3099 -2.3384 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1688 -161.6992 -172.0876 0.7062 1.1972 2.5084

JOB |

Energies

Energy Value Units
SCF Done: -1250.01711209 Eh
Zero-point correction 0.506247 Eh
Thermal correction to Energy 0.532936 Eh
Thermal correction to Enthalpy 0.533881 Eh
Thermal correction to Gibbs Free Energy 0.447993 Eh
Sum of electronic and zero-point Energies -1249.510865 Eh
Sum of electronic and thermal Energies -1249.484176 Eh
Sum of electronic and thermal Enthalpies -1249.483232 Eh
Sum of electronic and thermal Free Energies -1249.569119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 -0.4488 -2.7263 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8612 -164.2792 -169.9506 0.5601 1.6078 5.1735

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