GENERAL INFO

Title: 000104179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -673.730039512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7009 -1.3355 -0.1616 1.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1148 -94.4501 -97.8751 3.7744 0.0454 0.6688

JOB |

Energies

Energy Value Units
SCF Done: -673.730051457 Eh
Zero-point correction 0.286090 Eh
Thermal correction to Energy 0.300332 Eh
Thermal correction to Enthalpy 0.301276 Eh
Thermal correction to Gibbs Free Energy 0.244405 Eh
Sum of electronic and zero-point Energies -673.443961 Eh
Sum of electronic and thermal Energies -673.429720 Eh
Sum of electronic and thermal Enthalpies -673.428775 Eh
Sum of electronic and thermal Free Energies -673.485646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -1.3769 -0.1772 1.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5474 -95.2304 -97.8333 3.9668 0.1827 0.8167

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