GENERAL INFO

Title: 000065975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -897.484310633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 2.7286 0.0722 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9459 -121.4906 -119.6332 13.2398 -3.1715 -0.1934

JOB |

Energies

Energy Value Units
SCF Done: -897.484218905 Eh
Zero-point correction 0.328379 Eh
Thermal correction to Energy 0.346351 Eh
Thermal correction to Enthalpy 0.347295 Eh
Thermal correction to Gibbs Free Energy 0.279346 Eh
Sum of electronic and zero-point Energies -897.155840 Eh
Sum of electronic and thermal Energies -897.137868 Eh
Sum of electronic and thermal Enthalpies -897.136924 Eh
Sum of electronic and thermal Free Energies -897.204873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 -2.7294 0.0649 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8249 -120.9651 -120.1676 -13.3077 3.1550 1.0502

Report data Creative Commons License
This HTML file Creative Commons License