GENERAL INFO

Title: 000081481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.473873377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7096 1.1532 0.3472 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2230 -86.7523 -96.2668 -1.4720 1.4819 3.8305

JOB |

Energies

Energy Value Units
SCF Done: -634.473885404 Eh
Zero-point correction 0.257958 Eh
Thermal correction to Energy 0.270978 Eh
Thermal correction to Enthalpy 0.271922 Eh
Thermal correction to Gibbs Free Energy 0.218679 Eh
Sum of electronic and zero-point Energies -634.215927 Eh
Sum of electronic and thermal Energies -634.202908 Eh
Sum of electronic and thermal Enthalpies -634.201964 Eh
Sum of electronic and thermal Free Energies -634.255207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 1.1589 0.3200 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2821 -86.5444 -96.4710 -1.4690 1.5695 3.5037

Report data Creative Commons License
This HTML file Creative Commons License