GENERAL INFO

Title: 000006768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1033.85583523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2593 0.5660 -0.8701 1.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0063 -144.3102 -138.4553 -16.7621 -13.1067 2.4648

JOB |

Energies

Energy Value Units
SCF Done: -1033.85569988 Eh
Zero-point correction 0.377314 Eh
Thermal correction to Energy 0.397318 Eh
Thermal correction to Enthalpy 0.398262 Eh
Thermal correction to Gibbs Free Energy 0.328271 Eh
Sum of electronic and zero-point Energies -1033.478386 Eh
Sum of electronic and thermal Energies -1033.458382 Eh
Sum of electronic and thermal Enthalpies -1033.457437 Eh
Sum of electronic and thermal Free Energies -1033.527429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 0.0271 1.0434 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5060 -143.6864 -143.0006 18.5436 1.2598 3.1461

Report data Creative Commons License
This HTML file Creative Commons License