GENERAL INFO

Title: 000086116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 4
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: -1070.00670846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1867 -1.4194 3.8003 4.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0024 -135.1025 -136.2876 24.3810 -1.7454 7.8225

JOB |

Energies

Energy Value Units
SCF Done: -1070.00670296 Eh
Zero-point correction 0.363093 Eh
Thermal correction to Energy 0.386622 Eh
Thermal correction to Enthalpy 0.387566 Eh
Thermal correction to Gibbs Free Energy 0.306441 Eh
Sum of electronic and zero-point Energies -1069.643610 Eh
Sum of electronic and thermal Energies -1069.620081 Eh
Sum of electronic and thermal Enthalpies -1069.619137 Eh
Sum of electronic and thermal Free Energies -1069.700262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2978 1.4966 3.7042 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7046 -135.7121 -135.7968 24.7397 0.5257 -7.4214

Report data Creative Commons License
This HTML file Creative Commons License