GENERAL INFO

Title: 000229968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N
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: -636.030812912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7575 0.0100 0.0298 12.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3454 -88.0020 -81.4482 -0.0111 -0.3167 7.8180

JOB |

Energies

Energy Value Units
SCF Done: -636.030833448 Eh
Zero-point correction 0.291761 Eh
Thermal correction to Energy 0.306344 Eh
Thermal correction to Enthalpy 0.307288 Eh
Thermal correction to Gibbs Free Energy 0.250368 Eh
Sum of electronic and zero-point Energies -635.739073 Eh
Sum of electronic and thermal Energies -635.724489 Eh
Sum of electronic and thermal Enthalpies -635.723545 Eh
Sum of electronic and thermal Free Energies -635.780466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7487 -0.0006 0.0091 11.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4895 -76.2501 -93.2016 0.1410 -0.0474 -0.1291

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