GENERAL INFO

Title: 000212367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O4
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: -917.829997365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3335 -2.9250 1.6335 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4918 -125.9782 -112.4515 -7.6852 -2.8972 3.9849

JOB |

Energies

Energy Value Units
SCF Done: -917.829855822 Eh
Zero-point correction 0.344389 Eh
Thermal correction to Energy 0.363307 Eh
Thermal correction to Enthalpy 0.364251 Eh
Thermal correction to Gibbs Free Energy 0.295832 Eh
Sum of electronic and zero-point Energies -917.485467 Eh
Sum of electronic and thermal Energies -917.466549 Eh
Sum of electronic and thermal Enthalpies -917.465605 Eh
Sum of electronic and thermal Free Energies -917.534024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2730 -3.2162 1.0192 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3234 -125.8809 -111.3293 -7.8651 -3.8160 0.3204

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