GENERAL INFO

Title: 000278529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176908
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: -712.921886334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 -3.1626 -3.4331 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5839 -112.5157 -112.3033 -2.1154 0.4651 -7.5406

JOB |

Energies

Energy Value Units
SCF Done: -712.921806194 Eh
Zero-point correction 0.309894 Eh
Thermal correction to Energy 0.327000 Eh
Thermal correction to Enthalpy 0.327944 Eh
Thermal correction to Gibbs Free Energy 0.263529 Eh
Sum of electronic and zero-point Energies -712.611912 Eh
Sum of electronic and thermal Energies -712.594806 Eh
Sum of electronic and thermal Enthalpies -712.593862 Eh
Sum of electronic and thermal Free Energies -712.658277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8667 -3.3648 -3.1545 4.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6487 -114.5170 -111.0649 -0.0146 2.0980 -7.7124

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