GENERAL INFO

Title: 000124207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90939
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: -556.447251261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3741 2.0566 0.5616 2.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7666 -74.1528 -70.3662 3.8165 4.9140 -0.8577

JOB |

Energies

Energy Value Units
SCF Done: -556.447286348 Eh
Zero-point correction 0.231733 Eh
Thermal correction to Energy 0.242890 Eh
Thermal correction to Enthalpy 0.243834 Eh
Thermal correction to Gibbs Free Energy 0.195489 Eh
Sum of electronic and zero-point Energies -556.215553 Eh
Sum of electronic and thermal Energies -556.204396 Eh
Sum of electronic and thermal Enthalpies -556.203452 Eh
Sum of electronic and thermal Free Energies -556.251797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 1.9868 -0.9276 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1536 -74.0824 -71.2040 -2.8961 5.4043 1.7416

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