GENERAL INFO

Title: 000071901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46160
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: -828.548548652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5478 1.0412 0.3558 1.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5100 -115.4495 -123.6918 1.6429 0.1260 4.7831

JOB |

Energies

Energy Value Units
SCF Done: -828.548550622 Eh
Zero-point correction 0.365628 Eh
Thermal correction to Energy 0.385266 Eh
Thermal correction to Enthalpy 0.386210 Eh
Thermal correction to Gibbs Free Energy 0.314823 Eh
Sum of electronic and zero-point Energies -828.182922 Eh
Sum of electronic and thermal Energies -828.163284 Eh
Sum of electronic and thermal Enthalpies -828.162340 Eh
Sum of electronic and thermal Free Energies -828.233727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 1.0540 -0.3155 1.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5241 -115.1736 -124.0256 -1.6887 0.0233 -4.4774

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