GENERAL INFO

Title: 000240693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.470563790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 1.8532 -2.7730 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5299 -99.5100 -109.9777 1.6038 1.0364 3.5720

JOB |

Energies

Energy Value Units
SCF Done: -915.470574034 Eh
Zero-point correction 0.298453 Eh
Thermal correction to Energy 0.318683 Eh
Thermal correction to Enthalpy 0.319627 Eh
Thermal correction to Gibbs Free Energy 0.244276 Eh
Sum of electronic and zero-point Energies -915.172121 Eh
Sum of electronic and thermal Energies -915.151891 Eh
Sum of electronic and thermal Enthalpies -915.150947 Eh
Sum of electronic and thermal Free Energies -915.226298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -2.1210 2.7581 3.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8318 -101.6543 -110.8665 -0.8676 -1.7441 2.1418

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