GENERAL INFO

Title: 000129685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67038
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: -690.205740846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 -1.6861 -1.9840 4.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0227 -86.6215 -90.4880 -0.0224 5.6068 4.7433

JOB |

Energies

Energy Value Units
SCF Done: -690.205741344 Eh
Zero-point correction 0.301405 Eh
Thermal correction to Energy 0.317701 Eh
Thermal correction to Enthalpy 0.318646 Eh
Thermal correction to Gibbs Free Energy 0.255628 Eh
Sum of electronic and zero-point Energies -689.904336 Eh
Sum of electronic and thermal Energies -689.888040 Eh
Sum of electronic and thermal Enthalpies -689.887096 Eh
Sum of electronic and thermal Free Energies -689.950113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 -2.3026 0.9482 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4790 -83.8940 -91.8271 -1.9641 2.8498 -3.1388

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