GENERAL INFO

Title: 000001295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/982
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: -712.960231492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9097 -0.9666 -0.7428 1.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1912 -103.9776 -97.4972 -0.0759 5.1724 0.9770

JOB |

Energies

Energy Value Units
SCF Done: -712.960228821 Eh
Zero-point correction 0.313715 Eh
Thermal correction to Energy 0.329439 Eh
Thermal correction to Enthalpy 0.330383 Eh
Thermal correction to Gibbs Free Energy 0.268260 Eh
Sum of electronic and zero-point Energies -712.646514 Eh
Sum of electronic and thermal Energies -712.630790 Eh
Sum of electronic and thermal Enthalpies -712.629846 Eh
Sum of electronic and thermal Free Energies -712.691969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9392 0.9429 -0.7365 1.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4370 -104.2276 -97.1847 -0.1453 -4.8974 -0.7832

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