GENERAL INFO

Title: 000207145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -875.027174817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7852 4.1301 3.4872 6.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6097 -117.2239 -104.0015 3.5182 7.7340 -0.7899

JOB |

Energies

Energy Value Units
SCF Done: -875.027215078 Eh
Zero-point correction 0.249895 Eh
Thermal correction to Energy 0.267047 Eh
Thermal correction to Enthalpy 0.267991 Eh
Thermal correction to Gibbs Free Energy 0.201356 Eh
Sum of electronic and zero-point Energies -874.777320 Eh
Sum of electronic and thermal Energies -874.760168 Eh
Sum of electronic and thermal Enthalpies -874.759224 Eh
Sum of electronic and thermal Free Energies -874.825859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9774 -4.9654 1.7524 6.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6455 -116.0871 -105.3566 5.3904 -4.6500 -3.3026

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