GENERAL INFO

Title: 000051172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32460
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: -823.989745297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2542 -1.1900 -3.0745 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8698 -108.2269 -112.8394 -5.2959 -13.0172 -2.0674

JOB |

Energies

Energy Value Units
SCF Done: -823.989745564 Eh
Zero-point correction 0.287360 Eh
Thermal correction to Energy 0.306338 Eh
Thermal correction to Enthalpy 0.307282 Eh
Thermal correction to Gibbs Free Energy 0.238554 Eh
Sum of electronic and zero-point Energies -823.702386 Eh
Sum of electronic and thermal Energies -823.683408 Eh
Sum of electronic and thermal Enthalpies -823.682464 Eh
Sum of electronic and thermal Free Energies -823.751191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -2.1685 -2.4838 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6976 -110.6060 -110.1193 -8.8403 -10.1563 -2.9812

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