GENERAL INFO

Title: 000041548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1206.95047245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6621 5.5002 -0.5242 6.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5252 -147.5013 -171.9325 6.6086 -3.6756 5.1696

JOB |

Energies

Energy Value Units
SCF Done: -1206.95045465 Eh
Zero-point correction 0.474859 Eh
Thermal correction to Energy 0.502674 Eh
Thermal correction to Enthalpy 0.503618 Eh
Thermal correction to Gibbs Free Energy 0.412808 Eh
Sum of electronic and zero-point Energies -1206.475595 Eh
Sum of electronic and thermal Energies -1206.447781 Eh
Sum of electronic and thermal Enthalpies -1206.446837 Eh
Sum of electronic and thermal Free Energies -1206.537647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6270 5.4477 -1.0491 6.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9312 -146.6644 -172.1874 5.4757 -5.2818 1.2341

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