GENERAL INFO

Title: 000004771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4716
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: -444.195705231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5375 1.0012 0.7526 1.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7945 -63.4811 -71.4298 4.0181 0.2499 -2.1573

JOB |

Energies

Energy Value Units
SCF Done: -444.195706106 Eh
Zero-point correction 0.225712 Eh
Thermal correction to Energy 0.237016 Eh
Thermal correction to Enthalpy 0.237960 Eh
Thermal correction to Gibbs Free Energy 0.189168 Eh
Sum of electronic and zero-point Energies -443.969994 Eh
Sum of electronic and thermal Energies -443.958690 Eh
Sum of electronic and thermal Enthalpies -443.957746 Eh
Sum of electronic and thermal Free Energies -444.006538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5406 -0.9926 0.7617 1.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9100 -63.5534 -71.5049 3.8438 -0.1756 2.1362

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