GENERAL INFO

Title: 000080173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 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: -866.598403936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 -1.3239 0.0245 1.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2463 -116.6007 -122.8864 -1.5530 2.9284 -0.1400

JOB |

Energies

Energy Value Units
SCF Done: -866.598401847 Eh
Zero-point correction 0.372524 Eh
Thermal correction to Energy 0.392130 Eh
Thermal correction to Enthalpy 0.393074 Eh
Thermal correction to Gibbs Free Energy 0.321704 Eh
Sum of electronic and zero-point Energies -866.225878 Eh
Sum of electronic and thermal Energies -866.206272 Eh
Sum of electronic and thermal Enthalpies -866.205328 Eh
Sum of electronic and thermal Free Energies -866.276698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3149 -1.3289 -0.0108 1.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2412 -116.7532 -122.9431 1.8418 2.8689 0.0299

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