GENERAL INFO

Title: 000070419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 1
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: -1014.04801311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 0.3901 0.4040 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4209 -143.6657 -143.2683 -9.7449 -2.7135 0.0495

JOB |

Energies

Energy Value Units
SCF Done: -1014.04801640 Eh
Zero-point correction 0.391862 Eh
Thermal correction to Energy 0.412358 Eh
Thermal correction to Enthalpy 0.413303 Eh
Thermal correction to Gibbs Free Energy 0.341219 Eh
Sum of electronic and zero-point Energies -1013.656155 Eh
Sum of electronic and thermal Energies -1013.635658 Eh
Sum of electronic and thermal Enthalpies -1013.634714 Eh
Sum of electronic and thermal Free Energies -1013.706798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4802 -0.3856 -0.4474 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6130 -143.6889 -143.1694 9.5646 3.2153 0.1649

Report data Creative Commons License
This HTML file Creative Commons License