GENERAL INFO

Title: 000007616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4252
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: -409.706405015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0031 0.6496 0.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4514 -65.4684 -67.2787 0.0031 0.0003 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -409.706409113 Eh
Zero-point correction 0.285056 Eh
Thermal correction to Energy 0.299042 Eh
Thermal correction to Enthalpy 0.299987 Eh
Thermal correction to Gibbs Free Energy 0.243602 Eh
Sum of electronic and zero-point Energies -409.421353 Eh
Sum of electronic and thermal Energies -409.407367 Eh
Sum of electronic and thermal Enthalpies -409.406423 Eh
Sum of electronic and thermal Free Energies -409.462807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0022 0.6496 0.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4588 -65.4606 -67.3409 0.0097 0.0005 -0.0033

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