GENERAL INFO

Title: 000282939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O6
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: -1182.30505204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 3.7611 -0.0032 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7345 -132.7397 -135.9978 -0.0070 -21.7142 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1182.30493443 Eh
Zero-point correction 0.368361 Eh
Thermal correction to Energy 0.393523 Eh
Thermal correction to Enthalpy 0.394467 Eh
Thermal correction to Gibbs Free Energy 0.307200 Eh
Sum of electronic and zero-point Energies -1181.936574 Eh
Sum of electronic and thermal Energies -1181.911412 Eh
Sum of electronic and thermal Enthalpies -1181.910467 Eh
Sum of electronic and thermal Free Energies -1181.997735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 3.7612 0.0002 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6955 -132.7808 -139.0356 -0.0101 -26.1393 0.0009

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