GENERAL INFO

Title: 000071879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -828.547951012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8590 -0.3572 0.7162 1.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3337 -121.0085 -117.2394 -3.4053 -3.8225 -1.7297

JOB |

Energies

Energy Value Units
SCF Done: -828.547930971 Eh
Zero-point correction 0.365480 Eh
Thermal correction to Energy 0.385230 Eh
Thermal correction to Enthalpy 0.386175 Eh
Thermal correction to Gibbs Free Energy 0.314088 Eh
Sum of electronic and zero-point Energies -828.182451 Eh
Sum of electronic and thermal Energies -828.162701 Eh
Sum of electronic and thermal Enthalpies -828.161756 Eh
Sum of electronic and thermal Free Energies -828.233843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8665 -0.5837 0.5359 1.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2815 -118.4845 -119.8467 -4.6104 -2.1148 -2.5012

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