GENERAL INFO

Title: 000112843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -903.711950689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2358 1.2740 0.8137 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6038 -124.9316 -124.8111 1.9686 -2.3019 1.9964

JOB |

Energies

Energy Value Units
SCF Done: -903.711917854 Eh
Zero-point correction 0.368751 Eh
Thermal correction to Energy 0.389145 Eh
Thermal correction to Enthalpy 0.390089 Eh
Thermal correction to Gibbs Free Energy 0.317274 Eh
Sum of electronic and zero-point Energies -903.343167 Eh
Sum of electronic and thermal Energies -903.322773 Eh
Sum of electronic and thermal Enthalpies -903.321829 Eh
Sum of electronic and thermal Free Energies -903.394643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1786 -1.5555 0.7628 6.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8196 -124.4174 -125.4087 -0.4842 3.8425 -1.8282

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