GENERAL INFO

Title: 000171787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.676148196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0538 8.4519 -0.8631 8.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0448 -131.2937 -123.2651 20.5785 -3.8870 -0.4860

JOB |

Energies

Energy Value Units
SCF Done: -955.676108556 Eh
Zero-point correction 0.333157 Eh
Thermal correction to Energy 0.354323 Eh
Thermal correction to Enthalpy 0.355267 Eh
Thermal correction to Gibbs Free Energy 0.281043 Eh
Sum of electronic and zero-point Energies -955.342952 Eh
Sum of electronic and thermal Energies -955.321785 Eh
Sum of electronic and thermal Enthalpies -955.320841 Eh
Sum of electronic and thermal Free Energies -955.395066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 8.3277 -1.5978 8.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8353 -131.3127 -123.6696 21.5038 -5.8323 0.9668

Report data Creative Commons License
This HTML file Creative Commons License