GENERAL INFO

Title: 000254260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.197839634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4433 0.2057 0.4258 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7318 -69.2877 -65.0828 -0.3949 -0.6696 5.2109

JOB |

Energies

Energy Value Units
SCF Done: -444.197847215 Eh
Zero-point correction 0.224828 Eh
Thermal correction to Energy 0.236523 Eh
Thermal correction to Enthalpy 0.237467 Eh
Thermal correction to Gibbs Free Energy 0.187902 Eh
Sum of electronic and zero-point Energies -443.973019 Eh
Sum of electronic and thermal Energies -443.961324 Eh
Sum of electronic and thermal Enthalpies -443.960380 Eh
Sum of electronic and thermal Free Energies -444.009946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3955 0.6756 -0.0013 2.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5274 -61.4563 -72.7998 0.5463 -0.0140 -0.0121

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