GENERAL INFO

Title: 000296031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.235230809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1207 -0.7023 -1.0171 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0859 -70.5932 -72.8385 -4.3937 2.0258 4.1226

JOB |

Energies

Energy Value Units
SCF Done: -482.235175258 Eh
Zero-point correction 0.230802 Eh
Thermal correction to Energy 0.243034 Eh
Thermal correction to Enthalpy 0.243978 Eh
Thermal correction to Gibbs Free Energy 0.190528 Eh
Sum of electronic and zero-point Energies -482.004373 Eh
Sum of electronic and thermal Energies -481.992142 Eh
Sum of electronic and thermal Enthalpies -481.991197 Eh
Sum of electronic and thermal Free Energies -482.044647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 -0.4811 1.1406 1.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7768 -72.6313 -70.9371 4.4035 1.2912 -4.2439

Report data Creative Commons License
This HTML file Creative Commons License