GENERAL INFO

Title: 000056813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -917.364590244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8045 -5.9262 -4.4032 7.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5769 -115.8318 -120.5423 1.1026 -0.7530 -1.0826

JOB |

Energies

Energy Value Units
SCF Done: -917.364571554 Eh
Zero-point correction 0.312737 Eh
Thermal correction to Energy 0.332731 Eh
Thermal correction to Enthalpy 0.333675 Eh
Thermal correction to Gibbs Free Energy 0.261007 Eh
Sum of electronic and zero-point Energies -917.051835 Eh
Sum of electronic and thermal Energies -917.031841 Eh
Sum of electronic and thermal Enthalpies -917.030897 Eh
Sum of electronic and thermal Free Energies -917.103564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3272 6.0824 4.5453 7.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6349 -117.2446 -120.8878 0.7630 0.9776 -1.5277

Report data Creative Commons License
This HTML file Creative Commons License