GENERAL INFO

Title: 000274699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169679
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: -915.345688160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7623 -1.7615 1.2918 5.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1469 -124.1161 -113.2300 -4.8636 -5.3490 7.1854

JOB |

Energies

Energy Value Units
SCF Done: -915.345694864 Eh
Zero-point correction 0.296913 Eh
Thermal correction to Energy 0.316164 Eh
Thermal correction to Enthalpy 0.317108 Eh
Thermal correction to Gibbs Free Energy 0.246527 Eh
Sum of electronic and zero-point Energies -915.048782 Eh
Sum of electronic and thermal Energies -915.029531 Eh
Sum of electronic and thermal Enthalpies -915.028587 Eh
Sum of electronic and thermal Free Energies -915.099168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8036 1.6802 -1.2465 5.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5749 -123.9068 -113.6532 5.2622 5.2020 7.4225

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