GENERAL INFO

Title: 000046285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 2
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: -823.951162762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3665 -0.5385 -0.1910 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0447 -106.0228 -111.0411 -4.2923 -8.3702 4.6423

JOB |

Energies

Energy Value Units
SCF Done: -823.951163070 Eh
Zero-point correction 0.290930 Eh
Thermal correction to Energy 0.308485 Eh
Thermal correction to Enthalpy 0.309429 Eh
Thermal correction to Gibbs Free Energy 0.241773 Eh
Sum of electronic and zero-point Energies -823.660233 Eh
Sum of electronic and thermal Energies -823.642678 Eh
Sum of electronic and thermal Enthalpies -823.641734 Eh
Sum of electronic and thermal Free Energies -823.709390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3723 0.5328 -0.1629 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4463 -103.5500 -113.4801 8.6559 3.5707 -1.2915

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