GENERAL INFO

Title: 000211191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO
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: -828.608964009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.6775 3.1207 3.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5936 -126.4017 -113.3031 1.4376 -6.4219 -1.1543

JOB |

Energies

Energy Value Units
SCF Done: -828.608997206 Eh
Zero-point correction 0.366118 Eh
Thermal correction to Energy 0.385266 Eh
Thermal correction to Enthalpy 0.386210 Eh
Thermal correction to Gibbs Free Energy 0.317865 Eh
Sum of electronic and zero-point Energies -828.242880 Eh
Sum of electronic and thermal Energies -828.223731 Eh
Sum of electronic and thermal Enthalpies -828.222787 Eh
Sum of electronic and thermal Free Energies -828.291132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.2588 -3.1825 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5539 -126.4913 -113.2432 -0.4151 5.6638 0.6892

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