GENERAL INFO

Title: 000115604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93798
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: -690.202692362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6006 -1.1953 0.5116 2.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6046 -87.6319 -86.4032 5.6662 -2.8111 0.9002

JOB |

Energies

Energy Value Units
SCF Done: -690.202702069 Eh
Zero-point correction 0.302131 Eh
Thermal correction to Energy 0.316984 Eh
Thermal correction to Enthalpy 0.317929 Eh
Thermal correction to Gibbs Free Energy 0.259424 Eh
Sum of electronic and zero-point Energies -689.900571 Eh
Sum of electronic and thermal Energies -689.885718 Eh
Sum of electronic and thermal Enthalpies -689.884773 Eh
Sum of electronic and thermal Free Energies -689.943278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1620 1.9424 -0.0871 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3929 -92.0631 -85.9423 9.2498 -0.2232 0.1196

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