GENERAL INFO

Title: 000249718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N
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: -369.270648100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2188 -0.3495 0.9343 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0667 -56.9830 -56.4494 1.0016 -2.7784 0.4864

JOB |

Energies

Energy Value Units
SCF Done: -369.270577260 Eh
Zero-point correction 0.237405 Eh
Thermal correction to Energy 0.248074 Eh
Thermal correction to Enthalpy 0.249019 Eh
Thermal correction to Gibbs Free Energy 0.201739 Eh
Sum of electronic and zero-point Energies -369.033172 Eh
Sum of electronic and thermal Energies -369.022503 Eh
Sum of electronic and thermal Enthalpies -369.021559 Eh
Sum of electronic and thermal Free Energies -369.068838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1646 -0.4114 -0.9773 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7627 -57.1293 -56.7188 -1.3742 -3.0612 -0.7190

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