GENERAL INFO

Title: 000151270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.242162565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 -0.6671 0.1213 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4236 -83.0162 -88.5934 1.7121 -2.3768 -4.6946

JOB |

Energies

Energy Value Units
SCF Done: -596.242161283 Eh
Zero-point correction 0.242802 Eh
Thermal correction to Energy 0.258616 Eh
Thermal correction to Enthalpy 0.259560 Eh
Thermal correction to Gibbs Free Energy 0.198580 Eh
Sum of electronic and zero-point Energies -595.999359 Eh
Sum of electronic and thermal Energies -595.983545 Eh
Sum of electronic and thermal Enthalpies -595.982601 Eh
Sum of electronic and thermal Free Energies -596.043581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 -0.6264 -0.2252 0.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4746 -81.3823 -91.3148 2.9640 -1.1262 0.1745

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