GENERAL INFO

Title: 000021768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14105
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: -444.145229070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5166 2.7025 -1.2617 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7554 -66.6152 -67.0013 10.6592 -2.1779 2.5780

JOB |

Energies

Energy Value Units
SCF Done: -444.145209122 Eh
Zero-point correction 0.220630 Eh
Thermal correction to Energy 0.234431 Eh
Thermal correction to Enthalpy 0.235375 Eh
Thermal correction to Gibbs Free Energy 0.176115 Eh
Sum of electronic and zero-point Energies -443.924580 Eh
Sum of electronic and thermal Energies -443.910778 Eh
Sum of electronic and thermal Enthalpies -443.909834 Eh
Sum of electronic and thermal Free Energies -443.969094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4039 -3.0987 -0.5477 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1849 -68.8573 -66.3576 12.5452 -1.0139 -1.3941

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