GENERAL INFO

Title: 000228398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142372
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: -609.584768486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2398 3.1608 1.6170 4.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7421 -65.5206 -78.1421 -4.4097 -6.4260 0.7500

JOB |

Energies

Energy Value Units
SCF Done: -609.584771134 Eh
Zero-point correction 0.214766 Eh
Thermal correction to Energy 0.229218 Eh
Thermal correction to Enthalpy 0.230162 Eh
Thermal correction to Gibbs Free Energy 0.170541 Eh
Sum of electronic and zero-point Energies -609.370005 Eh
Sum of electronic and thermal Energies -609.355554 Eh
Sum of electronic and thermal Enthalpies -609.354609 Eh
Sum of electronic and thermal Free Energies -609.414230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -3.4941 -0.3180 4.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8044 -68.1415 -74.9285 -7.6137 3.0060 5.1056

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