GENERAL INFO

Title: 000245012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.954996139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 -0.9092 0.6144 1.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0436 -104.6904 -98.9876 0.1626 0.2776 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -712.955054872 Eh
Zero-point correction 0.313396 Eh
Thermal correction to Energy 0.328915 Eh
Thermal correction to Enthalpy 0.329859 Eh
Thermal correction to Gibbs Free Energy 0.267560 Eh
Sum of electronic and zero-point Energies -712.641659 Eh
Sum of electronic and thermal Energies -712.626140 Eh
Sum of electronic and thermal Enthalpies -712.625195 Eh
Sum of electronic and thermal Free Energies -712.687495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 0.8744 0.6774 1.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0430 -104.8875 -99.0001 -0.0059 0.0880 -0.3987

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