GENERAL INFO

Title: 000093270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59406
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: -651.932306430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1386 -1.6918 -0.0859 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0592 -82.3948 -89.8297 1.1531 0.8085 -0.9076

JOB |

Energies

Energy Value Units
SCF Done: -651.932296014 Eh
Zero-point correction 0.282303 Eh
Thermal correction to Energy 0.296794 Eh
Thermal correction to Enthalpy 0.297738 Eh
Thermal correction to Gibbs Free Energy 0.240292 Eh
Sum of electronic and zero-point Energies -651.649993 Eh
Sum of electronic and thermal Energies -651.635502 Eh
Sum of electronic and thermal Enthalpies -651.634558 Eh
Sum of electronic and thermal Free Energies -651.692004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1335 1.6908 0.2315 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1994 -82.3307 -89.9091 -1.1612 -0.9638 -0.5465

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