GENERAL INFO

Title: 000184719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.804198609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9352 0.0005 -0.3968 6.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7855 -80.0001 -78.2410 0.0022 -1.1537 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -596.804195246 Eh
Zero-point correction 0.262465 Eh
Thermal correction to Energy 0.275327 Eh
Thermal correction to Enthalpy 0.276271 Eh
Thermal correction to Gibbs Free Energy 0.222258 Eh
Sum of electronic and zero-point Energies -596.541730 Eh
Sum of electronic and thermal Energies -596.528868 Eh
Sum of electronic and thermal Enthalpies -596.527924 Eh
Sum of electronic and thermal Free Energies -596.581937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1089 -0.0009 0.5036 6.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0390 -80.0000 -78.2119 0.0021 -1.4928 -0.0136

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