GENERAL INFO

Title: 000263002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.676821317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0792 1.3717 0.0202 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0014 -88.1693 -91.3912 0.7815 4.2709 2.6217

JOB |

Energies

Energy Value Units
SCF Done: -635.676825030 Eh
Zero-point correction 0.276867 Eh
Thermal correction to Energy 0.292064 Eh
Thermal correction to Enthalpy 0.293008 Eh
Thermal correction to Gibbs Free Energy 0.233047 Eh
Sum of electronic and zero-point Energies -635.399958 Eh
Sum of electronic and thermal Energies -635.384761 Eh
Sum of electronic and thermal Enthalpies -635.383817 Eh
Sum of electronic and thermal Free Energies -635.443778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1133 1.3442 0.0324 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7049 -88.1018 -91.7857 0.8353 4.2097 2.6628

Report data Creative Commons License
This HTML file Creative Commons License