GENERAL INFO

Title: 000103844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83439
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: -635.896164895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3393 0.7109 2.0121 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1562 -83.0768 -97.7558 -0.3679 -5.8773 6.7865

JOB |

Energies

Energy Value Units
SCF Done: -635.896159846 Eh
Zero-point correction 0.293079 Eh
Thermal correction to Energy 0.307448 Eh
Thermal correction to Enthalpy 0.308392 Eh
Thermal correction to Gibbs Free Energy 0.251901 Eh
Sum of electronic and zero-point Energies -635.603081 Eh
Sum of electronic and thermal Energies -635.588712 Eh
Sum of electronic and thermal Enthalpies -635.587768 Eh
Sum of electronic and thermal Free Energies -635.644259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3472 0.7605 1.9844 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5090 -83.1417 -97.9886 -0.2805 -5.2759 6.8052

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