GENERAL INFO

Title: 000021760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -712.958608963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1742 -0.9223 -0.3802 1.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7870 -98.1533 -105.3896 -3.6776 1.5386 -2.5278

JOB |

Energies

Energy Value Units
SCF Done: -712.958629718 Eh
Zero-point correction 0.312474 Eh
Thermal correction to Energy 0.328131 Eh
Thermal correction to Enthalpy 0.329075 Eh
Thermal correction to Gibbs Free Energy 0.269312 Eh
Sum of electronic and zero-point Energies -712.646156 Eh
Sum of electronic and thermal Energies -712.630499 Eh
Sum of electronic and thermal Enthalpies -712.629555 Eh
Sum of electronic and thermal Free Energies -712.689318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3535 0.5896 0.4400 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0091 -99.7683 -105.7723 4.3486 -1.6607 -1.5850

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