GENERAL INFO

Title: 000070920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46676
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: -407.248125816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 0.1784 -0.2318 0.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2003 -62.4260 -63.2388 -0.6536 -0.0809 -0.9927

JOB |

Energies

Energy Value Units
SCF Done: -407.248102920 Eh
Zero-point correction 0.236569 Eh
Thermal correction to Energy 0.249756 Eh
Thermal correction to Enthalpy 0.250700 Eh
Thermal correction to Gibbs Free Energy 0.199081 Eh
Sum of electronic and zero-point Energies -407.011534 Eh
Sum of electronic and thermal Energies -406.998347 Eh
Sum of electronic and thermal Enthalpies -406.997403 Eh
Sum of electronic and thermal Free Energies -407.049022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 0.1583 0.2365 0.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1802 -62.5176 -63.1695 0.6818 -0.0169 1.0262

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