GENERAL INFO

Title: 000081848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52688
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: -537.761936144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 3.6628 0.6319 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8650 -78.4455 -73.3561 2.0783 1.0278 -1.0567

JOB |

Energies

Energy Value Units
SCF Done: -537.761903238 Eh
Zero-point correction 0.263809 Eh
Thermal correction to Energy 0.277254 Eh
Thermal correction to Enthalpy 0.278198 Eh
Thermal correction to Gibbs Free Energy 0.223175 Eh
Sum of electronic and zero-point Energies -537.498094 Eh
Sum of electronic and thermal Energies -537.484649 Eh
Sum of electronic and thermal Enthalpies -537.483705 Eh
Sum of electronic and thermal Free Energies -537.538729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8984 -3.3993 1.2216 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1890 -77.9677 -74.5302 1.5862 -0.3056 2.6715

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