GENERAL INFO

Title: 000140569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72608
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: -369.273113501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2652 -0.0002 0.9081 0.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8517 -57.5100 -59.8205 0.0000 -2.8612 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -369.273113909 Eh
Zero-point correction 0.238275 Eh
Thermal correction to Energy 0.248327 Eh
Thermal correction to Enthalpy 0.249272 Eh
Thermal correction to Gibbs Free Energy 0.203463 Eh
Sum of electronic and zero-point Energies -369.034839 Eh
Sum of electronic and thermal Energies -369.024787 Eh
Sum of electronic and thermal Enthalpies -369.023842 Eh
Sum of electronic and thermal Free Energies -369.069651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 -0.0006 0.9078 0.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8253 -57.5100 -59.8710 -0.0022 2.8834 0.0043

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