GENERAL INFO

Title: 000190651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.768793855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6686 0.1631 -1.5819 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7138 -121.2258 -132.6475 -7.8194 3.1060 4.1806

JOB |

Energies

Energy Value Units
SCF Done: -957.768790917 Eh
Zero-point correction 0.366674 Eh
Thermal correction to Energy 0.385869 Eh
Thermal correction to Enthalpy 0.386813 Eh
Thermal correction to Gibbs Free Energy 0.321125 Eh
Sum of electronic and zero-point Energies -957.402117 Eh
Sum of electronic and thermal Energies -957.382922 Eh
Sum of electronic and thermal Enthalpies -957.381978 Eh
Sum of electronic and thermal Free Energies -957.447666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6536 -0.2247 1.5803 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0296 -121.5551 -132.2651 7.9218 -2.5056 4.5410

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