GENERAL INFO

Title: 000035352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -876.204073102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2035 1.3340 1.1441 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7281 -106.6082 -108.4642 3.3552 1.4378 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -876.204091357 Eh
Zero-point correction 0.266656 Eh
Thermal correction to Energy 0.285384 Eh
Thermal correction to Enthalpy 0.286328 Eh
Thermal correction to Gibbs Free Energy 0.219358 Eh
Sum of electronic and zero-point Energies -875.937435 Eh
Sum of electronic and thermal Energies -875.918708 Eh
Sum of electronic and thermal Enthalpies -875.917763 Eh
Sum of electronic and thermal Free Energies -875.984734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5679 -0.8135 0.8289 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9031 -104.6272 -108.3891 4.0524 -1.4282 -1.8805

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