GENERAL INFO

Title: 000175400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.234054455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9747 -2.4218 0.4964 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0699 -74.0443 -70.3207 9.6356 -1.3545 0.7004

JOB |

Energies

Energy Value Units
SCF Done: -482.234057185 Eh
Zero-point correction 0.235653 Eh
Thermal correction to Energy 0.245371 Eh
Thermal correction to Enthalpy 0.246315 Eh
Thermal correction to Gibbs Free Energy 0.200743 Eh
Sum of electronic and zero-point Energies -481.998404 Eh
Sum of electronic and thermal Energies -481.988686 Eh
Sum of electronic and thermal Enthalpies -481.987742 Eh
Sum of electronic and thermal Free Energies -482.033314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8255 2.6283 0.6047 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5727 -75.2945 -70.4197 10.7163 1.8883 -1.0879

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