GENERAL INFO

Title: 000057157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1032.01878368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1196 1.7485 -3.3632 3.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6324 -128.3235 -131.5141 0.5603 -3.2672 -9.4918

JOB |

Energies

Energy Value Units
SCF Done: -1032.01879377 Eh
Zero-point correction 0.357165 Eh
Thermal correction to Energy 0.381454 Eh
Thermal correction to Enthalpy 0.382398 Eh
Thermal correction to Gibbs Free Energy 0.300436 Eh
Sum of electronic and zero-point Energies -1031.661629 Eh
Sum of electronic and thermal Energies -1031.637340 Eh
Sum of electronic and thermal Enthalpies -1031.636396 Eh
Sum of electronic and thermal Free Energies -1031.718358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1963 1.8182 -3.2991 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4439 -128.1296 -132.3283 0.7679 -3.2908 -9.0710

Report data Creative Commons License
This HTML file Creative Commons License