GENERAL INFO

Title: 000232315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O2
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: -690.275248899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2557 -0.4373 -1.6910 3.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0246 -108.2015 -89.5136 -4.7485 -1.5426 1.7587

JOB |

Energies

Energy Value Units
SCF Done: -690.275248139 Eh
Zero-point correction 0.300322 Eh
Thermal correction to Energy 0.317755 Eh
Thermal correction to Enthalpy 0.318699 Eh
Thermal correction to Gibbs Free Energy 0.251823 Eh
Sum of electronic and zero-point Energies -689.974926 Eh
Sum of electronic and thermal Energies -689.957493 Eh
Sum of electronic and thermal Enthalpies -689.956549 Eh
Sum of electronic and thermal Free Energies -690.023425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2417 -0.5353 1.6896 3.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1123 -108.0971 -89.7477 4.9220 -1.7582 -2.5045

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