GENERAL INFO

Title: 000190382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.345509762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8921 -0.2025 1.3607 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3622 -110.0336 -108.2297 -2.3964 2.7707 -4.3555

JOB |

Energies

Energy Value Units
SCF Done: -789.345454851 Eh
Zero-point correction 0.336966 Eh
Thermal correction to Energy 0.355742 Eh
Thermal correction to Enthalpy 0.356686 Eh
Thermal correction to Gibbs Free Energy 0.288557 Eh
Sum of electronic and zero-point Energies -789.008489 Eh
Sum of electronic and thermal Energies -788.989713 Eh
Sum of electronic and thermal Enthalpies -788.988769 Eh
Sum of electronic and thermal Free Energies -789.056898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 -0.0316 1.4594 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0801 -110.2549 -107.9364 -2.0762 -2.6775 4.2908

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