GENERAL INFO

Title: 000086356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53642
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: -958.774708434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 0.8214 1.5681 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9295 -122.1224 -136.9039 -5.5210 -9.2513 3.3944

JOB |

Energies

Energy Value Units
SCF Done: -958.774712970 Eh
Zero-point correction 0.370904 Eh
Thermal correction to Energy 0.391867 Eh
Thermal correction to Enthalpy 0.392811 Eh
Thermal correction to Gibbs Free Energy 0.318556 Eh
Sum of electronic and zero-point Energies -958.403809 Eh
Sum of electronic and thermal Energies -958.382846 Eh
Sum of electronic and thermal Enthalpies -958.381902 Eh
Sum of electronic and thermal Free Energies -958.456157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2872 0.7931 -1.5909 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6552 -121.8016 -137.2656 5.4368 -9.4066 -3.2575

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