GENERAL INFO

Title: 000275323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O3
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: -609.497939773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 -3.7628 -2.3493 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5592 -66.2337 -77.6852 -1.8799 6.0518 1.5157

JOB |

Energies

Energy Value Units
SCF Done: -609.497942422 Eh
Zero-point correction 0.211794 Eh
Thermal correction to Energy 0.226894 Eh
Thermal correction to Enthalpy 0.227838 Eh
Thermal correction to Gibbs Free Energy 0.168264 Eh
Sum of electronic and zero-point Energies -609.286149 Eh
Sum of electronic and thermal Energies -609.271048 Eh
Sum of electronic and thermal Enthalpies -609.270104 Eh
Sum of electronic and thermal Free Energies -609.329678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9219 4.3467 -0.9916 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2962 -67.0116 -76.8610 0.5669 -7.0652 2.3891

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