GENERAL INFO

Title: 000123199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.701840396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 0.8479 0.1707 0.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8345 -68.8615 -65.4726 1.5293 0.2777 -0.6783

JOB |

Energies

Energy Value Units
SCF Done: -409.701799996 Eh
Zero-point correction 0.283634 Eh
Thermal correction to Energy 0.297374 Eh
Thermal correction to Enthalpy 0.298318 Eh
Thermal correction to Gibbs Free Energy 0.244442 Eh
Sum of electronic and zero-point Energies -409.418166 Eh
Sum of electronic and thermal Energies -409.404426 Eh
Sum of electronic and thermal Enthalpies -409.403482 Eh
Sum of electronic and thermal Free Energies -409.457358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 0.7745 0.3746 0.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7684 -68.3629 -66.0563 -1.3016 -0.6662 -1.4695

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