GENERAL INFO

Title: 000115808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.197462145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 1.1806 0.9372 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6519 -61.7550 -70.7205 -3.7170 -2.0088 0.7423

JOB |

Energies

Energy Value Units
SCF Done: -444.197462070 Eh
Zero-point correction 0.225658 Eh
Thermal correction to Energy 0.237353 Eh
Thermal correction to Enthalpy 0.238298 Eh
Thermal correction to Gibbs Free Energy 0.188263 Eh
Sum of electronic and zero-point Energies -443.971804 Eh
Sum of electronic and thermal Energies -443.960109 Eh
Sum of electronic and thermal Enthalpies -443.959164 Eh
Sum of electronic and thermal Free Energies -444.009199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 1.1972 0.9056 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7077 -61.9048 -70.7617 -3.5997 -1.7928 0.4326

Report data Creative Commons License
This HTML file Creative Commons License