GENERAL INFO

Title: 000103401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -558.373311056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8383 2.1083 -0.2177 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1409 -79.1260 -88.1321 7.9940 0.9106 0.3937

JOB |

Energies

Energy Value Units
SCF Done: -558.373293482 Eh
Zero-point correction 0.243671 Eh
Thermal correction to Energy 0.256438 Eh
Thermal correction to Enthalpy 0.257382 Eh
Thermal correction to Gibbs Free Energy 0.203706 Eh
Sum of electronic and zero-point Energies -558.129622 Eh
Sum of electronic and thermal Energies -558.116856 Eh
Sum of electronic and thermal Enthalpies -558.115912 Eh
Sum of electronic and thermal Free Energies -558.169588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8422 -2.1161 0.0301 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8148 -79.4990 -87.8637 8.2314 -2.0167 -1.5199

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