GENERAL INFO

Title: 000044799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28537
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: -635.918252035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2945 3.9698 0.0186 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0926 -92.2338 -94.9061 -4.7275 -0.0570 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -635.918249045 Eh
Zero-point correction 0.291106 Eh
Thermal correction to Energy 0.307658 Eh
Thermal correction to Enthalpy 0.308602 Eh
Thermal correction to Gibbs Free Energy 0.241566 Eh
Sum of electronic and zero-point Energies -635.627143 Eh
Sum of electronic and thermal Energies -635.610591 Eh
Sum of electronic and thermal Enthalpies -635.609647 Eh
Sum of electronic and thermal Free Energies -635.676683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3070 -3.9562 0.0026 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1372 -92.5001 -94.9061 -5.3719 0.0147 0.0018

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