GENERAL INFO

Title: 000091117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -690.202978400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 -2.6006 1.9653 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7637 -94.4133 -91.8638 -1.5682 -16.4837 2.4266

JOB |

Energies

Energy Value Units
SCF Done: -690.203007584 Eh
Zero-point correction 0.302840 Eh
Thermal correction to Energy 0.318689 Eh
Thermal correction to Enthalpy 0.319634 Eh
Thermal correction to Gibbs Free Energy 0.258260 Eh
Sum of electronic and zero-point Energies -689.900168 Eh
Sum of electronic and thermal Energies -689.884318 Eh
Sum of electronic and thermal Enthalpies -689.883374 Eh
Sum of electronic and thermal Free Energies -689.944748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5093 2.1251 -2.3933 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6619 -93.6502 -92.7600 4.3857 16.1218 2.0631

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