GENERAL INFO

Title: 000029578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -997.976028041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3489 2.2405 -2.9366 3.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3651 -131.2758 -132.8011 1.0662 5.5897 7.2798

JOB |

Energies

Energy Value Units
SCF Done: -997.975980664 Eh
Zero-point correction 0.401667 Eh
Thermal correction to Energy 0.422361 Eh
Thermal correction to Enthalpy 0.423306 Eh
Thermal correction to Gibbs Free Energy 0.351157 Eh
Sum of electronic and zero-point Energies -997.574314 Eh
Sum of electronic and thermal Energies -997.553619 Eh
Sum of electronic and thermal Enthalpies -997.552675 Eh
Sum of electronic and thermal Free Energies -997.624824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 -2.2219 -2.9673 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5359 -131.1104 -133.0731 -0.3406 -5.3919 -7.8781

Report data Creative Commons License
This HTML file Creative Commons License