GENERAL INFO

Title: 000009092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8315
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: -407.333533680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 0.9598 0.4829 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0282 -63.1571 -63.2428 0.2231 0.2339 -1.8748

JOB |

Energies

Energy Value Units
SCF Done: -407.333532601 Eh
Zero-point correction 0.246332 Eh
Thermal correction to Energy 0.255803 Eh
Thermal correction to Enthalpy 0.256747 Eh
Thermal correction to Gibbs Free Energy 0.212157 Eh
Sum of electronic and zero-point Energies -407.087200 Eh
Sum of electronic and thermal Energies -407.077730 Eh
Sum of electronic and thermal Enthalpies -407.076786 Eh
Sum of electronic and thermal Free Energies -407.121375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -0.9434 0.5156 1.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0273 -63.0580 -63.3753 0.2284 -0.2526 1.8808

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