GENERAL INFO

Title: 000232548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.676645262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7376 0.1811 -0.2084 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9678 -90.4524 -97.2335 0.1031 1.8203 4.9815

JOB |

Energies

Energy Value Units
SCF Done: -635.676631723 Eh
Zero-point correction 0.281409 Eh
Thermal correction to Energy 0.294246 Eh
Thermal correction to Enthalpy 0.295190 Eh
Thermal correction to Gibbs Free Energy 0.242364 Eh
Sum of electronic and zero-point Energies -635.395223 Eh
Sum of electronic and thermal Energies -635.382386 Eh
Sum of electronic and thermal Enthalpies -635.381442 Eh
Sum of electronic and thermal Free Energies -635.434268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7088 -0.0251 0.4198 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2298 -87.9207 -99.9879 -0.8913 0.2349 0.6327

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