GENERAL INFO

Title: 000135790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68727
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: -1014.03356874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0176 2.8832 -1.1417 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3257 -118.1516 -147.6056 20.2503 -1.9353 2.5568

JOB |

Energies

Energy Value Units
SCF Done: -1014.03351611 Eh
Zero-point correction 0.387740 Eh
Thermal correction to Energy 0.410516 Eh
Thermal correction to Enthalpy 0.411460 Eh
Thermal correction to Gibbs Free Energy 0.334410 Eh
Sum of electronic and zero-point Energies -1013.645776 Eh
Sum of electronic and thermal Energies -1013.623001 Eh
Sum of electronic and thermal Enthalpies -1013.622056 Eh
Sum of electronic and thermal Free Energies -1013.699106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8218 3.0651 -1.3258 5.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7237 -121.0852 -147.5421 22.1579 -2.8645 0.7885

Report data Creative Commons License
This HTML file Creative Commons License