GENERAL INFO

Title: 000082447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -537.746166715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9568 -1.3707 2.8426 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5373 -75.1304 -78.0746 6.0392 -8.0653 1.9495

JOB |

Energies

Energy Value Units
SCF Done: -537.746136548 Eh
Zero-point correction 0.260495 Eh
Thermal correction to Energy 0.275604 Eh
Thermal correction to Enthalpy 0.276549 Eh
Thermal correction to Gibbs Free Energy 0.216070 Eh
Sum of electronic and zero-point Energies -537.485641 Eh
Sum of electronic and thermal Energies -537.470532 Eh
Sum of electronic and thermal Enthalpies -537.469588 Eh
Sum of electronic and thermal Free Energies -537.530067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8895 0.6734 3.1246 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3382 -74.8835 -78.7739 3.5577 9.4775 -1.7656

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