GENERAL INFO

Title: 000122300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -897.891213488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3857 3.3158 -0.1803 3.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
6.2536 -98.2788 -125.7133 -11.1384 0.1975 -2.1564

JOB |

Energies

Energy Value Units
SCF Done: -897.891197323 Eh
Zero-point correction 0.339680 Eh
Thermal correction to Energy 0.358954 Eh
Thermal correction to Enthalpy 0.359898 Eh
Thermal correction to Gibbs Free Energy 0.292344 Eh
Sum of electronic and zero-point Energies -897.551517 Eh
Sum of electronic and thermal Energies -897.532243 Eh
Sum of electronic and thermal Enthalpies -897.531299 Eh
Sum of electronic and thermal Free Energies -897.598853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1200 3.1487 0.2056 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
6.8174 -98.5401 -125.7033 11.1584 2.4720 2.1074

Report data Creative Commons License
This HTML file Creative Commons License