GENERAL INFO

Title: 000020509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13784
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: -369.279302109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1886 0.0443 -1.2682 1.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6699 -56.9553 -59.3755 -0.2579 5.6285 0.6313

JOB |

Energies

Energy Value Units
SCF Done: -369.279267119 Eh
Zero-point correction 0.239168 Eh
Thermal correction to Energy 0.249293 Eh
Thermal correction to Enthalpy 0.250237 Eh
Thermal correction to Gibbs Free Energy 0.203943 Eh
Sum of electronic and zero-point Energies -369.040099 Eh
Sum of electronic and thermal Energies -369.029974 Eh
Sum of electronic and thermal Enthalpies -369.029030 Eh
Sum of electronic and thermal Free Energies -369.075324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 0.0630 1.2644 1.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5260 -56.9641 -59.5781 0.3332 5.5042 -0.6020

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