GENERAL INFO

Title: 000078472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 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: -500.642149440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6186 -2.9972 -2.2543 5.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5158 -76.2098 -74.6435 -12.4227 -9.8904 -3.5313

JOB |

Energies

Energy Value Units
SCF Done: -500.642197643 Eh
Zero-point correction 0.265465 Eh
Thermal correction to Energy 0.278314 Eh
Thermal correction to Enthalpy 0.279258 Eh
Thermal correction to Gibbs Free Energy 0.224483 Eh
Sum of electronic and zero-point Energies -500.376733 Eh
Sum of electronic and thermal Energies -500.363883 Eh
Sum of electronic and thermal Enthalpies -500.362939 Eh
Sum of electronic and thermal Free Energies -500.417715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 3.5009 1.4846 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0001 -78.8788 -72.7491 15.3540 6.5606 -2.6442

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