GENERAL INFO

Title: 000038360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -597.841027592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0384 -1.6886 -0.2680 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7378 -81.6994 -90.3032 -1.9706 -0.0276 1.5156

JOB |

Energies

Energy Value Units
SCF Done: -597.841066992 Eh
Zero-point correction 0.285572 Eh
Thermal correction to Energy 0.301431 Eh
Thermal correction to Enthalpy 0.302375 Eh
Thermal correction to Gibbs Free Energy 0.241122 Eh
Sum of electronic and zero-point Energies -597.555495 Eh
Sum of electronic and thermal Energies -597.539636 Eh
Sum of electronic and thermal Enthalpies -597.538692 Eh
Sum of electronic and thermal Free Energies -597.599945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0431 -1.7067 -0.0207 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2942 -81.5097 -90.5651 2.2266 0.2974 -0.1414

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