GENERAL INFO

Title: 000107099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.702350776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 2.5976 -2.8964 3.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4365 -92.4659 -86.2725 9.3045 -6.2849 8.0092

JOB |

Energies

Energy Value Units
SCF Done: -560.702299429 Eh
Zero-point correction 0.285064 Eh
Thermal correction to Energy 0.300712 Eh
Thermal correction to Enthalpy 0.301657 Eh
Thermal correction to Gibbs Free Energy 0.239686 Eh
Sum of electronic and zero-point Energies -560.417235 Eh
Sum of electronic and thermal Energies -560.401587 Eh
Sum of electronic and thermal Enthalpies -560.400643 Eh
Sum of electronic and thermal Free Energies -560.462613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 -2.3281 3.1327 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5016 -92.0098 -88.2021 -8.1925 7.0015 9.0961

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