GENERAL INFO

Title: 000231524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.428116927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1827 1.7871 -0.0659 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0722 -117.0516 -123.1092 14.3028 1.0160 0.3438

JOB |

Energies

Energy Value Units
SCF Done: -827.428156900 Eh
Zero-point correction 0.344889 Eh
Thermal correction to Energy 0.363044 Eh
Thermal correction to Enthalpy 0.363989 Eh
Thermal correction to Gibbs Free Energy 0.296886 Eh
Sum of electronic and zero-point Energies -827.083267 Eh
Sum of electronic and thermal Energies -827.065112 Eh
Sum of electronic and thermal Enthalpies -827.064168 Eh
Sum of electronic and thermal Free Energies -827.131271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0418 -2.0149 -0.1241 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1717 -118.8537 -123.1061 13.1610 -0.9258 -0.2207

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