GENERAL INFO

Title: 000025814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17342
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: -634.484902703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5064 -0.8524 0.0235 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1965 -82.8713 -101.2286 -0.3214 -0.0983 -0.8996

JOB |

Energies

Energy Value Units
SCF Done: -634.484903180 Eh
Zero-point correction 0.256059 Eh
Thermal correction to Energy 0.269770 Eh
Thermal correction to Enthalpy 0.270714 Eh
Thermal correction to Gibbs Free Energy 0.215691 Eh
Sum of electronic and zero-point Energies -634.228844 Eh
Sum of electronic and thermal Energies -634.215134 Eh
Sum of electronic and thermal Enthalpies -634.214189 Eh
Sum of electronic and thermal Free Energies -634.269212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5072 0.8502 0.0091 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3536 -82.8539 -101.2732 0.1147 0.0200 0.0054

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