GENERAL INFO

Title: 000157234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -823.991842616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7815 2.5800 0.4090 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5757 -98.3551 -116.6889 5.0491 5.1831 8.6514

JOB |

Energies

Energy Value Units
SCF Done: -823.991754378 Eh
Zero-point correction 0.293576 Eh
Thermal correction to Energy 0.309711 Eh
Thermal correction to Enthalpy 0.310656 Eh
Thermal correction to Gibbs Free Energy 0.248165 Eh
Sum of electronic and zero-point Energies -823.698178 Eh
Sum of electronic and thermal Energies -823.682043 Eh
Sum of electronic and thermal Enthalpies -823.681099 Eh
Sum of electronic and thermal Free Energies -823.743590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9881 2.4579 -0.0456 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7188 -97.2116 -119.0630 6.4099 4.6962 4.3994

Report data Creative Commons License
This HTML file Creative Commons License