GENERAL INFO

Title: 000083109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -785.150700987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4538 -0.3018 0.7719 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4634 -85.1580 -94.2236 15.5028 9.1156 3.3333

JOB |

Energies

Energy Value Units
SCF Done: -785.150706111 Eh
Zero-point correction 0.276367 Eh
Thermal correction to Energy 0.292055 Eh
Thermal correction to Enthalpy 0.293000 Eh
Thermal correction to Gibbs Free Energy 0.231430 Eh
Sum of electronic and zero-point Energies -784.874339 Eh
Sum of electronic and thermal Energies -784.858651 Eh
Sum of electronic and thermal Enthalpies -784.857706 Eh
Sum of electronic and thermal Free Energies -784.919276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8829 0.1776 -1.1355 2.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3472 -87.8271 -95.2388 -14.0147 -0.9150 -1.6052

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