GENERAL INFO

Title: 000039609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1205.70962612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9881 4.6628 -1.4197 6.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3611 -150.4865 -168.0650 -9.9891 10.9069 -3.5169

JOB |

Energies

Energy Value Units
SCF Done: -1205.70949964 Eh
Zero-point correction 0.453588 Eh
Thermal correction to Energy 0.479816 Eh
Thermal correction to Enthalpy 0.480760 Eh
Thermal correction to Gibbs Free Energy 0.394934 Eh
Sum of electronic and zero-point Energies -1205.255912 Eh
Sum of electronic and thermal Energies -1205.229684 Eh
Sum of electronic and thermal Enthalpies -1205.228740 Eh
Sum of electronic and thermal Free Energies -1205.314566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8063 -5.0098 0.2705 6.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5212 -149.8747 -168.3478 12.0638 -8.4850 0.6016

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