GENERAL INFO

Title: 000196191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2
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: -556.418203438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3118 1.1659 1.1528 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1228 -76.1413 -72.6000 -3.4824 -0.6691 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -556.418222569 Eh
Zero-point correction 0.228990 Eh
Thermal correction to Energy 0.241832 Eh
Thermal correction to Enthalpy 0.242776 Eh
Thermal correction to Gibbs Free Energy 0.188560 Eh
Sum of electronic and zero-point Energies -556.189233 Eh
Sum of electronic and thermal Energies -556.176390 Eh
Sum of electronic and thermal Enthalpies -556.175446 Eh
Sum of electronic and thermal Free Energies -556.229662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -1.5538 -0.3699 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0810 -74.3905 -74.3366 3.9393 -1.5007 2.0226

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