GENERAL INFO

Title: 000040980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1014.40740672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6180 1.6817 -2.1120 2.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7082 -133.0139 -108.4169 -17.0320 -5.7167 6.6946

JOB |

Energies

Energy Value Units
SCF Done: -1014.40746253 Eh
Zero-point correction 0.397584 Eh
Thermal correction to Energy 0.421434 Eh
Thermal correction to Enthalpy 0.422378 Eh
Thermal correction to Gibbs Free Energy 0.342988 Eh
Sum of electronic and zero-point Energies -1014.009879 Eh
Sum of electronic and thermal Energies -1013.986029 Eh
Sum of electronic and thermal Enthalpies -1013.985085 Eh
Sum of electronic and thermal Free Energies -1014.064475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 2.1466 1.3953 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2910 -107.9858 -136.0886 1.1489 -11.9600 -1.5747

Report data Creative Commons License
This HTML file Creative Commons License