GENERAL INFO

Title: 000262221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.144264414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 -0.2570 -0.8243 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4482 -63.9394 -68.0345 0.8380 0.6038 -0.4637

JOB |

Energies

Energy Value Units
SCF Done: -444.144284662 Eh
Zero-point correction 0.228658 Eh
Thermal correction to Energy 0.237695 Eh
Thermal correction to Enthalpy 0.238640 Eh
Thermal correction to Gibbs Free Energy 0.195172 Eh
Sum of electronic and zero-point Energies -443.915627 Eh
Sum of electronic and thermal Energies -443.906589 Eh
Sum of electronic and thermal Enthalpies -443.905645 Eh
Sum of electronic and thermal Free Energies -443.949113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6522 0.2661 -0.8237 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5180 -63.9750 -68.0416 0.9204 -0.6804 0.4319

Report data Creative Commons License
This HTML file Creative Commons License