GENERAL INFO

Title: 000045274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28286
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: -651.936076654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 4.3361 1.3628 4.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1435 -89.3992 -92.9858 7.8416 2.1440 -1.3443

JOB |

Energies

Energy Value Units
SCF Done: -651.936090092 Eh
Zero-point correction 0.277732 Eh
Thermal correction to Energy 0.292603 Eh
Thermal correction to Enthalpy 0.293548 Eh
Thermal correction to Gibbs Free Energy 0.235786 Eh
Sum of electronic and zero-point Energies -651.658358 Eh
Sum of electronic and thermal Energies -651.643487 Eh
Sum of electronic and thermal Enthalpies -651.642543 Eh
Sum of electronic and thermal Free Energies -651.700304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 4.5071 0.6369 4.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7314 -90.0751 -92.5307 7.2393 0.3275 -2.2279

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