GENERAL INFO

Title: 000011369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7274
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: -444.211791354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.1254 -0.0017 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6773 -60.5604 -72.2246 0.0014 2.7500 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -444.211793970 Eh
Zero-point correction 0.226060 Eh
Thermal correction to Energy 0.237921 Eh
Thermal correction to Enthalpy 0.238865 Eh
Thermal correction to Gibbs Free Energy 0.189063 Eh
Sum of electronic and zero-point Energies -443.985734 Eh
Sum of electronic and thermal Energies -443.973873 Eh
Sum of electronic and thermal Enthalpies -443.972928 Eh
Sum of electronic and thermal Free Energies -444.022731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.1254 -0.0014 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6479 -60.8738 -72.2540 0.0009 -2.6927 0.0047

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