GENERAL INFO

Title: 000077853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -410.096700011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3668 -0.3441 -0.0963 1.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3874 -53.7187 -54.9994 -0.8290 -0.1320 -0.0444

JOB |

Energies

Energy Value Units
SCF Done: -410.096636729 Eh
Zero-point correction 0.300492 Eh
Thermal correction to Energy 0.314115 Eh
Thermal correction to Enthalpy 0.315059 Eh
Thermal correction to Gibbs Free Energy 0.261380 Eh
Sum of electronic and zero-point Energies -409.796144 Eh
Sum of electronic and thermal Energies -409.782522 Eh
Sum of electronic and thermal Enthalpies -409.781578 Eh
Sum of electronic and thermal Free Energies -409.835257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3664 0.4043 0.0368 1.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3231 -53.8004 -54.9761 0.6467 0.2431 -0.1242

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