GENERAL INFO

Title: 000200777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.15081073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1057 0.9249 2.1550 18.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0862 -139.5758 -151.7467 -14.0110 2.8885 -1.5675

JOB |

Energies

Energy Value Units
SCF Done: -1211.15067024 Eh
Zero-point correction 0.491889 Eh
Thermal correction to Energy 0.517796 Eh
Thermal correction to Enthalpy 0.518740 Eh
Thermal correction to Gibbs Free Energy 0.432517 Eh
Sum of electronic and zero-point Energies -1210.658781 Eh
Sum of electronic and thermal Energies -1210.632875 Eh
Sum of electronic and thermal Enthalpies -1210.631930 Eh
Sum of electronic and thermal Free Energies -1210.718153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2115 -0.8533 -2.9588 17.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8029 -142.7451 -151.6227 4.2653 0.8855 2.4117

Report data Creative Commons License
This HTML file Creative Commons License