GENERAL INFO

Title: 000199020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -636.248515939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0684 2.3247 1.1181 10.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9711 -82.9786 -76.6691 -1.4979 -0.6344 -1.5075

JOB |

Energies

Energy Value Units
SCF Done: -636.248558198 Eh
Zero-point correction 0.307229 Eh
Thermal correction to Energy 0.321837 Eh
Thermal correction to Enthalpy 0.322781 Eh
Thermal correction to Gibbs Free Energy 0.266344 Eh
Sum of electronic and zero-point Energies -635.941329 Eh
Sum of electronic and thermal Energies -635.926722 Eh
Sum of electronic and thermal Enthalpies -635.925777 Eh
Sum of electronic and thermal Free Energies -635.982214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0969 -2.5169 0.4025 9.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6814 -82.5531 -77.2942 1.8749 -0.0596 2.4895

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