GENERAL INFO

Title: 000257063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.791764487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3103 -0.6662 1.2445 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5914 -66.7365 -75.6293 -3.4051 2.5942 -0.6239

JOB |

Energies

Energy Value Units
SCF Done: -537.791792108 Eh
Zero-point correction 0.264949 Eh
Thermal correction to Energy 0.278192 Eh
Thermal correction to Enthalpy 0.279137 Eh
Thermal correction to Gibbs Free Energy 0.226395 Eh
Sum of electronic and zero-point Energies -537.526843 Eh
Sum of electronic and thermal Energies -537.513600 Eh
Sum of electronic and thermal Enthalpies -537.512656 Eh
Sum of electronic and thermal Free Energies -537.565398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2531 -0.7451 -1.4300 5.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6331 -67.1537 -75.6122 4.3941 3.4712 1.0641

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