GENERAL INFO

Title: 000123483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91307
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: -409.715767696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.4157 -0.8934 0.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8469 -66.8494 -65.3549 -0.8677 -0.6222 -1.7889

JOB |

Energies

Energy Value Units
SCF Done: -409.715757014 Eh
Zero-point correction 0.285924 Eh
Thermal correction to Energy 0.299953 Eh
Thermal correction to Enthalpy 0.300898 Eh
Thermal correction to Gibbs Free Energy 0.244031 Eh
Sum of electronic and zero-point Energies -409.429833 Eh
Sum of electronic and thermal Energies -409.415804 Eh
Sum of electronic and thermal Enthalpies -409.414859 Eh
Sum of electronic and thermal Free Energies -409.471726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.3901 -0.9049 0.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8505 -66.7531 -65.4801 -0.8503 0.6516 1.8454

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