GENERAL INFO

Title: 000183995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -958.706002534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0990 3.2929 1.3862 3.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5101 -134.8837 -139.8999 7.8941 2.8393 -2.6346

JOB |

Energies

Energy Value Units
SCF Done: -958.705984676 Eh
Zero-point correction 0.365906 Eh
Thermal correction to Energy 0.388914 Eh
Thermal correction to Enthalpy 0.389858 Eh
Thermal correction to Gibbs Free Energy 0.312821 Eh
Sum of electronic and zero-point Energies -958.340079 Eh
Sum of electronic and thermal Energies -958.317071 Eh
Sum of electronic and thermal Enthalpies -958.316127 Eh
Sum of electronic and thermal Free Energies -958.393163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1425 -3.4822 1.3519 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8393 -137.6439 -139.8911 1.1220 -0.0870 3.3500

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