GENERAL INFO

Title: 000268488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164378
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: -609.586232862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0235 -0.7798 2.4748 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1137 -67.1611 -82.8841 -5.9657 8.7742 0.6488

JOB |

Energies

Energy Value Units
SCF Done: -609.586225534 Eh
Zero-point correction 0.214335 Eh
Thermal correction to Energy 0.228571 Eh
Thermal correction to Enthalpy 0.229515 Eh
Thermal correction to Gibbs Free Energy 0.171734 Eh
Sum of electronic and zero-point Energies -609.371890 Eh
Sum of electronic and thermal Energies -609.357655 Eh
Sum of electronic and thermal Enthalpies -609.356711 Eh
Sum of electronic and thermal Free Energies -609.414492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 2.5193 -0.9107 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9704 -78.3892 -72.9280 10.1692 -0.8015 7.5773

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