GENERAL INFO

Title: 000299669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2
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: -1033.95719360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 1.0952 0.2392 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6150 -150.5422 -137.5879 7.3101 -3.9644 5.9368

JOB |

Energies

Energy Value Units
SCF Done: -1033.95715278 Eh
Zero-point correction 0.378683 Eh
Thermal correction to Energy 0.399431 Eh
Thermal correction to Enthalpy 0.400375 Eh
Thermal correction to Gibbs Free Energy 0.326292 Eh
Sum of electronic and zero-point Energies -1033.578470 Eh
Sum of electronic and thermal Energies -1033.557722 Eh
Sum of electronic and thermal Enthalpies -1033.556777 Eh
Sum of electronic and thermal Free Energies -1033.630861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5532 -1.1218 0.0490 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6121 -146.3643 -141.4698 -6.2064 5.9034 8.3476

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