GENERAL INFO

Title: 000230986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.082135976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0612 3.1994 -0.1046 6.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7855 -125.8371 -111.7069 -6.8267 2.8726 1.6915

JOB |

Energies

Energy Value Units
SCF Done: -914.082129538 Eh
Zero-point correction 0.275247 Eh
Thermal correction to Energy 0.293070 Eh
Thermal correction to Enthalpy 0.294015 Eh
Thermal correction to Gibbs Free Energy 0.229755 Eh
Sum of electronic and zero-point Energies -913.806883 Eh
Sum of electronic and thermal Energies -913.789059 Eh
Sum of electronic and thermal Enthalpies -913.788115 Eh
Sum of electronic and thermal Free Energies -913.852374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1904 -2.9367 0.1855 6.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0755 -126.5798 -111.6347 6.4231 -2.6060 1.7291

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