GENERAL INFO

Title: 000102760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.270699036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 0.0444 -0.6555 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4119 -56.8260 -59.4218 0.5888 -1.1015 0.2538

JOB |

Energies

Energy Value Units
SCF Done: -369.270695097 Eh
Zero-point correction 0.237822 Eh
Thermal correction to Energy 0.247940 Eh
Thermal correction to Enthalpy 0.248884 Eh
Thermal correction to Gibbs Free Energy 0.203078 Eh
Sum of electronic and zero-point Energies -369.032873 Eh
Sum of electronic and thermal Energies -369.022755 Eh
Sum of electronic and thermal Enthalpies -369.021811 Eh
Sum of electronic and thermal Free Energies -369.067617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 -0.0332 0.6560 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4262 -56.8129 -59.4510 -0.5677 1.1118 0.2034

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