GENERAL INFO

Title: 000085833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53982
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: -444.162293486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3075 -1.4801 0.9354 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8446 -64.8896 -67.7534 -3.4064 3.5564 0.2564

JOB |

Energies

Energy Value Units
SCF Done: -444.162307889 Eh
Zero-point correction 0.223294 Eh
Thermal correction to Energy 0.235352 Eh
Thermal correction to Enthalpy 0.236296 Eh
Thermal correction to Gibbs Free Energy 0.186107 Eh
Sum of electronic and zero-point Energies -443.939014 Eh
Sum of electronic and thermal Energies -443.926956 Eh
Sum of electronic and thermal Enthalpies -443.926012 Eh
Sum of electronic and thermal Free Energies -443.976200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2750 -1.5557 0.9606 4.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6863 -65.2616 -67.7533 -4.3022 3.7105 0.3364

Report data Creative Commons License
This HTML file Creative Commons License