GENERAL INFO

Title: 000203399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
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: -651.947873185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2911 -3.3203 -0.5485 5.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5625 -88.1993 -94.9960 -7.8692 -1.1975 1.5023

JOB |

Energies

Energy Value Units
SCF Done: -651.947883005 Eh
Zero-point correction 0.280315 Eh
Thermal correction to Energy 0.296180 Eh
Thermal correction to Enthalpy 0.297124 Eh
Thermal correction to Gibbs Free Energy 0.235562 Eh
Sum of electronic and zero-point Energies -651.667568 Eh
Sum of electronic and thermal Energies -651.651703 Eh
Sum of electronic and thermal Enthalpies -651.650759 Eh
Sum of electronic and thermal Free Energies -651.712321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 3.1449 0.7514 5.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8740 -89.0483 -94.8140 6.7755 1.4753 1.7706

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