GENERAL INFO

Title: 000091917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58745
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: -407.315911183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1560 3.8051 1.0904 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3557 -73.8589 -62.8831 -3.5807 -1.0202 -2.7836

JOB |

Energies

Energy Value Units
SCF Done: -407.315986935 Eh
Zero-point correction 0.239049 Eh
Thermal correction to Energy 0.251909 Eh
Thermal correction to Enthalpy 0.252853 Eh
Thermal correction to Gibbs Free Energy 0.201586 Eh
Sum of electronic and zero-point Energies -407.076938 Eh
Sum of electronic and thermal Energies -407.064078 Eh
Sum of electronic and thermal Enthalpies -407.063134 Eh
Sum of electronic and thermal Free Energies -407.114401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9949 -3.6718 1.5909 4.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1095 -73.9537 -63.9533 -3.1127 1.3679 4.5148

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