GENERAL INFO

Title: 000076314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -798.775242941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9084 -0.4500 1.1924 9.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9307 -97.8182 -91.9776 -17.5682 2.0383 -3.2473

JOB |

Energies

Energy Value Units
SCF Done: -798.775195615 Eh
Zero-point correction 0.234143 Eh
Thermal correction to Energy 0.250174 Eh
Thermal correction to Enthalpy 0.251118 Eh
Thermal correction to Gibbs Free Energy 0.190749 Eh
Sum of electronic and zero-point Energies -798.541053 Eh
Sum of electronic and thermal Energies -798.525022 Eh
Sum of electronic and thermal Enthalpies -798.524077 Eh
Sum of electronic and thermal Free Energies -798.584446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9075 -0.6030 -1.1333 9.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4438 -93.7453 -92.2805 16.5905 -1.0817 -3.7155

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