GENERAL INFO

Title: 000136477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -407.309383998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2655 -0.1659 0.3015 1.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5805 -60.9943 -64.7873 0.8120 0.4318 -0.6331

JOB |

Energies

Energy Value Units
SCF Done: -407.309412936 Eh
Zero-point correction 0.242885 Eh
Thermal correction to Energy 0.254058 Eh
Thermal correction to Enthalpy 0.255002 Eh
Thermal correction to Gibbs Free Energy 0.206236 Eh
Sum of electronic and zero-point Energies -407.066528 Eh
Sum of electronic and thermal Energies -407.055355 Eh
Sum of electronic and thermal Enthalpies -407.054411 Eh
Sum of electronic and thermal Free Energies -407.103177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 0.2174 0.2811 1.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5567 -60.9284 -64.8856 0.7923 -0.4984 0.2161

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