GENERAL INFO

Title: 000299417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188087
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: -915.394864657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 4.9894 -1.4162 5.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0120 -103.1317 -116.1158 5.0827 -2.1291 2.9303

JOB |

Energies

Energy Value Units
SCF Done: -915.394851649 Eh
Zero-point correction 0.299666 Eh
Thermal correction to Energy 0.318625 Eh
Thermal correction to Enthalpy 0.319569 Eh
Thermal correction to Gibbs Free Energy 0.250508 Eh
Sum of electronic and zero-point Energies -915.095186 Eh
Sum of electronic and thermal Energies -915.076227 Eh
Sum of electronic and thermal Enthalpies -915.075283 Eh
Sum of electronic and thermal Free Energies -915.144344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 -5.0162 -1.5259 5.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5003 -102.3780 -115.1887 5.7393 3.4791 -1.2087

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