GENERAL INFO

Title: 000202926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -760.779833547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4298 -1.8830 3.0713 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4870 -97.5113 -86.3758 -14.8690 5.0728 -2.4157

JOB |

Energies

Energy Value Units
SCF Done: -760.779800033 Eh
Zero-point correction 0.229406 Eh
Thermal correction to Energy 0.244359 Eh
Thermal correction to Enthalpy 0.245304 Eh
Thermal correction to Gibbs Free Energy 0.186418 Eh
Sum of electronic and zero-point Energies -760.550394 Eh
Sum of electronic and thermal Energies -760.535441 Eh
Sum of electronic and thermal Enthalpies -760.534496 Eh
Sum of electronic and thermal Free Energies -760.593382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5276 3.1466 -1.5484 4.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1208 -91.6457 -91.7723 14.3369 3.5696 -6.4720

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