GENERAL INFO

Title: 000058268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35467
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: -651.887816415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 1.0412 -0.2349 1.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8395 -78.9743 -92.1918 9.2255 -3.1771 -3.7729

JOB |

Energies

Energy Value Units
SCF Done: -651.887830807 Eh
Zero-point correction 0.278338 Eh
Thermal correction to Energy 0.293852 Eh
Thermal correction to Enthalpy 0.294796 Eh
Thermal correction to Gibbs Free Energy 0.233122 Eh
Sum of electronic and zero-point Energies -651.609493 Eh
Sum of electronic and thermal Energies -651.593979 Eh
Sum of electronic and thermal Enthalpies -651.593034 Eh
Sum of electronic and thermal Free Energies -651.654709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 -1.0457 0.0180 1.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4946 -76.5507 -92.7296 8.4315 1.9505 2.0472

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