GENERAL INFO

Title: 000047486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31337
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: -673.690607794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2040 -0.7603 -0.0002 1.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0674 -96.3630 -89.4931 5.1269 -0.0023 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -673.690606038 Eh
Zero-point correction 0.283749 Eh
Thermal correction to Energy 0.298691 Eh
Thermal correction to Enthalpy 0.299636 Eh
Thermal correction to Gibbs Free Energy 0.239800 Eh
Sum of electronic and zero-point Energies -673.406857 Eh
Sum of electronic and thermal Energies -673.391915 Eh
Sum of electronic and thermal Enthalpies -673.390970 Eh
Sum of electronic and thermal Free Energies -673.450806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2074 0.7548 -0.0002 1.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0542 -96.5554 -89.4931 5.0119 0.0022 0.0051

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