GENERAL INFO

Title: 000247095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.497614133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2631 -3.3118 -2.0578 4.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2816 -124.3129 -117.1459 -11.7266 -2.9459 6.6484

JOB |

Energies

Energy Value Units
SCF Done: -953.497604781 Eh
Zero-point correction 0.303879 Eh
Thermal correction to Energy 0.324115 Eh
Thermal correction to Enthalpy 0.325059 Eh
Thermal correction to Gibbs Free Energy 0.252132 Eh
Sum of electronic and zero-point Energies -953.193726 Eh
Sum of electronic and thermal Energies -953.173490 Eh
Sum of electronic and thermal Enthalpies -953.172546 Eh
Sum of electronic and thermal Free Energies -953.245473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4453 -3.3697 -1.7293 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4349 -123.7422 -118.0335 -12.4593 -0.6359 5.2121

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