GENERAL INFO

Title: 000241662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.160643005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 -4.9176 0.1990 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9916 -135.6016 -111.2166 -0.5200 -13.8712 0.9581

JOB |

Energies

Energy Value Units
SCF Done: -952.160623475 Eh
Zero-point correction 0.279454 Eh
Thermal correction to Energy 0.299050 Eh
Thermal correction to Enthalpy 0.299994 Eh
Thermal correction to Gibbs Free Energy 0.227170 Eh
Sum of electronic and zero-point Energies -951.881169 Eh
Sum of electronic and thermal Energies -951.861573 Eh
Sum of electronic and thermal Enthalpies -951.860629 Eh
Sum of electronic and thermal Free Energies -951.933453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -4.9214 -0.0113 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4618 -131.8829 -107.7117 0.1019 -14.2147 -0.0635

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