GENERAL INFO

Title: 000105218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 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: -444.168465727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7167 0.4971 -1.0643 1.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1253 -63.3345 -69.0893 0.8949 -4.4192 -0.1895

JOB |

Energies

Energy Value Units
SCF Done: -444.168494222 Eh
Zero-point correction 0.229664 Eh
Thermal correction to Energy 0.238730 Eh
Thermal correction to Enthalpy 0.239674 Eh
Thermal correction to Gibbs Free Energy 0.196156 Eh
Sum of electronic and zero-point Energies -443.938830 Eh
Sum of electronic and thermal Energies -443.929764 Eh
Sum of electronic and thermal Enthalpies -443.928820 Eh
Sum of electronic and thermal Free Energies -443.972338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7368 -0.4775 -1.0597 1.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0801 -63.3688 -69.2560 0.7703 4.2371 0.2316

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