GENERAL INFO

Title: 000118068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93203
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: -634.483623746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7840 -0.5066 -0.2445 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1611 -92.0033 -88.6937 3.1649 -2.2987 -2.2346

JOB |

Energies

Energy Value Units
SCF Done: -634.483621456 Eh
Zero-point correction 0.257491 Eh
Thermal correction to Energy 0.270391 Eh
Thermal correction to Enthalpy 0.271335 Eh
Thermal correction to Gibbs Free Energy 0.217096 Eh
Sum of electronic and zero-point Energies -634.226131 Eh
Sum of electronic and thermal Energies -634.213230 Eh
Sum of electronic and thermal Enthalpies -634.212286 Eh
Sum of electronic and thermal Free Energies -634.266526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7864 0.5294 -0.1575 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0283 -92.7963 -88.0201 2.6725 2.9780 1.3845

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