GENERAL INFO

Title: 000002902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 2
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: -572.500811819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1486 -0.2948 1.1603 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8527 -96.0559 -70.7353 8.9132 -2.8537 -2.9562

JOB |

Energies

Energy Value Units
SCF Done: -572.500790279 Eh
Zero-point correction 0.218423 Eh
Thermal correction to Energy 0.231047 Eh
Thermal correction to Enthalpy 0.231991 Eh
Thermal correction to Gibbs Free Energy 0.178258 Eh
Sum of electronic and zero-point Energies -572.282367 Eh
Sum of electronic and thermal Energies -572.269743 Eh
Sum of electronic and thermal Enthalpies -572.268799 Eh
Sum of electronic and thermal Free Energies -572.322532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1344 0.0484 1.2094 1.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7904 -92.1956 -70.8778 14.1479 2.7340 2.1224

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