GENERAL INFO

Title: 000095446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60991
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: -824.009916450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7251 -4.7684 -0.9581 9.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6469 -116.1783 -105.2046 4.6167 -2.1826 3.5599

JOB |

Energies

Energy Value Units
SCF Done: -824.009946574 Eh
Zero-point correction 0.290892 Eh
Thermal correction to Energy 0.308771 Eh
Thermal correction to Enthalpy 0.309715 Eh
Thermal correction to Gibbs Free Energy 0.243328 Eh
Sum of electronic and zero-point Energies -823.719054 Eh
Sum of electronic and thermal Energies -823.701176 Eh
Sum of electronic and thermal Enthalpies -823.700232 Eh
Sum of electronic and thermal Free Energies -823.766618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7500 -4.7908 0.5669 9.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1527 -112.9529 -108.5135 4.3738 -3.9094 6.1942

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