GENERAL INFO

Title: 000066994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3
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: -764.237611525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6763 -0.2668 0.2066 1.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5841 -102.3936 -104.2479 -3.9993 -3.3983 2.3060

JOB |

Energies

Energy Value Units
SCF Done: -764.237543718 Eh
Zero-point correction 0.283311 Eh
Thermal correction to Energy 0.300707 Eh
Thermal correction to Enthalpy 0.301651 Eh
Thermal correction to Gibbs Free Energy 0.236956 Eh
Sum of electronic and zero-point Energies -763.954233 Eh
Sum of electronic and thermal Energies -763.936837 Eh
Sum of electronic and thermal Enthalpies -763.935893 Eh
Sum of electronic and thermal Free Energies -764.000587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 0.2738 -0.1982 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6956 -102.1506 -104.7473 4.3385 2.9379 1.9936

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