GENERAL INFO

Title: 000132553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74677
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: -407.233103968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4112 0.7801 0.8580 1.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2863 -62.6486 -64.2295 -1.2911 -1.5754 0.1120

JOB |

Energies

Energy Value Units
SCF Done: -407.233107033 Eh
Zero-point correction 0.238172 Eh
Thermal correction to Energy 0.251063 Eh
Thermal correction to Enthalpy 0.252008 Eh
Thermal correction to Gibbs Free Energy 0.199016 Eh
Sum of electronic and zero-point Energies -406.994935 Eh
Sum of electronic and thermal Energies -406.982044 Eh
Sum of electronic and thermal Enthalpies -406.981099 Eh
Sum of electronic and thermal Free Energies -407.034091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3543 0.8010 0.8640 1.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5716 -62.5706 -64.2087 -1.2331 -1.4738 0.1797

Report data Creative Commons License
This HTML file Creative Commons License