GENERAL INFO

Title: 000286159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178728
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: -915.373521465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2267 -1.8780 0.3510 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6560 -112.8420 -106.8131 26.1522 -7.9569 -4.7834

JOB |

Energies

Energy Value Units
SCF Done: -915.373512969 Eh
Zero-point correction 0.296566 Eh
Thermal correction to Energy 0.316554 Eh
Thermal correction to Enthalpy 0.317498 Eh
Thermal correction to Gibbs Free Energy 0.245619 Eh
Sum of electronic and zero-point Energies -915.076947 Eh
Sum of electronic and thermal Energies -915.056959 Eh
Sum of electronic and thermal Enthalpies -915.056015 Eh
Sum of electronic and thermal Free Energies -915.127894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3290 1.8060 0.5760 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5028 -110.8361 -111.8219 -28.2449 -4.4625 -4.7827

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