GENERAL INFO

Title: 000159221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -598.191976773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4702 -1.6353 -0.0653 8.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4022 -74.0573 -71.8587 4.3627 -1.4580 0.2639

JOB |

Energies

Energy Value Units
SCF Done: -598.192034226 Eh
Zero-point correction 0.300212 Eh
Thermal correction to Energy 0.315311 Eh
Thermal correction to Enthalpy 0.316255 Eh
Thermal correction to Gibbs Free Energy 0.258506 Eh
Sum of electronic and zero-point Energies -597.891822 Eh
Sum of electronic and thermal Energies -597.876724 Eh
Sum of electronic and thermal Enthalpies -597.875780 Eh
Sum of electronic and thermal Free Energies -597.933528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4777 -1.7658 0.7766 7.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7862 -73.4625 -72.1456 -5.3217 0.5880 0.7316

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