GENERAL INFO

Title: 000192962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114337
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: -597.839579023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 -0.2573 3.1161 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4093 -83.0786 -90.0658 -3.0903 -1.6283 5.8071

JOB |

Energies

Energy Value Units
SCF Done: -597.839608148 Eh
Zero-point correction 0.284922 Eh
Thermal correction to Energy 0.300527 Eh
Thermal correction to Enthalpy 0.301472 Eh
Thermal correction to Gibbs Free Energy 0.236102 Eh
Sum of electronic and zero-point Energies -597.554686 Eh
Sum of electronic and thermal Energies -597.539081 Eh
Sum of electronic and thermal Enthalpies -597.538137 Eh
Sum of electronic and thermal Free Energies -597.603506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1071 -1.3515 -2.8135 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0534 -79.7850 -93.4336 3.1754 -0.6187 -0.2327

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