GENERAL INFO

Title: 000023499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.751945831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9162 -1.3568 -3.4490 4.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8374 -117.9118 -140.3048 -4.8375 4.7655 3.6054

JOB |

Energies

Energy Value Units
SCF Done: -920.752011079 Eh
Zero-point correction 0.370203 Eh
Thermal correction to Energy 0.388902 Eh
Thermal correction to Enthalpy 0.389846 Eh
Thermal correction to Gibbs Free Energy 0.322564 Eh
Sum of electronic and zero-point Energies -920.381808 Eh
Sum of electronic and thermal Energies -920.363109 Eh
Sum of electronic and thermal Enthalpies -920.362165 Eh
Sum of electronic and thermal Free Energies -920.429447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8566 -1.4543 -3.4583 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4605 -119.2135 -140.4751 -5.4419 3.6618 4.2062

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