GENERAL INFO

Title: 000032960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22162
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: -958.686746860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1580 -0.2808 0.7036 0.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3402 -123.4830 -132.5366 -0.2170 1.8184 -5.6052

JOB |

Energies

Energy Value Units
SCF Done: -958.686761179 Eh
Zero-point correction 0.370271 Eh
Thermal correction to Energy 0.391542 Eh
Thermal correction to Enthalpy 0.392486 Eh
Thermal correction to Gibbs Free Energy 0.317963 Eh
Sum of electronic and zero-point Energies -958.316490 Eh
Sum of electronic and thermal Energies -958.295219 Eh
Sum of electronic and thermal Enthalpies -958.294275 Eh
Sum of electronic and thermal Free Energies -958.368798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1462 0.2987 -0.6987 0.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4078 -123.3210 -132.7118 0.2521 -2.2810 -5.3853

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