GENERAL INFO

Title: 000034759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 4
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: -914.152725472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4105 -3.4971 -1.3500 4.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2404 -111.0629 -112.1744 0.4475 -1.1104 1.7059

JOB |

Energies

Energy Value Units
SCF Done: -914.152774595 Eh
Zero-point correction 0.276354 Eh
Thermal correction to Energy 0.294329 Eh
Thermal correction to Enthalpy 0.295273 Eh
Thermal correction to Gibbs Free Energy 0.228026 Eh
Sum of electronic and zero-point Energies -913.876421 Eh
Sum of electronic and thermal Energies -913.858445 Eh
Sum of electronic and thermal Enthalpies -913.857501 Eh
Sum of electronic and thermal Free Energies -913.924749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 -3.7150 0.5201 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5303 -110.7402 -112.8005 -0.6127 -1.1886 -1.4387

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