GENERAL INFO

Title: 000056350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -635.886506825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 1.9250 -0.1814 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6102 -90.3293 -92.0201 1.4814 2.9884 0.8878

JOB |

Energies

Energy Value Units
SCF Done: -635.886520311 Eh
Zero-point correction 0.292830 Eh
Thermal correction to Energy 0.308004 Eh
Thermal correction to Enthalpy 0.308949 Eh
Thermal correction to Gibbs Free Energy 0.249959 Eh
Sum of electronic and zero-point Energies -635.593691 Eh
Sum of electronic and thermal Energies -635.578516 Eh
Sum of electronic and thermal Enthalpies -635.577572 Eh
Sum of electronic and thermal Free Energies -635.636561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2333 -1.8795 -0.2164 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4172 -90.2216 -92.0596 1.1424 -3.0620 -0.8287

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