GENERAL INFO

Title: 000042682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -599.008794368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 1.7734 -1.3417 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3799 -86.9616 -91.9466 -3.3576 2.6428 4.2472

JOB |

Energies

Energy Value Units
SCF Done: -599.008785067 Eh
Zero-point correction 0.307831 Eh
Thermal correction to Energy 0.322815 Eh
Thermal correction to Enthalpy 0.323759 Eh
Thermal correction to Gibbs Free Energy 0.267334 Eh
Sum of electronic and zero-point Energies -598.700954 Eh
Sum of electronic and thermal Energies -598.685970 Eh
Sum of electronic and thermal Enthalpies -598.685026 Eh
Sum of electronic and thermal Free Energies -598.741451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4322 -2.4473 0.6222 2.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0475 -92.3007 -88.0844 2.1440 0.2004 4.9087

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