GENERAL INFO

Title: 000295638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O
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: -957.572841980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1941 -0.5353 -1.3901 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3235 -122.1193 -140.5859 3.4034 1.5341 -2.9250

JOB |

Energies

Energy Value Units
SCF Done: -957.572839011 Eh
Zero-point correction 0.352750 Eh
Thermal correction to Energy 0.371407 Eh
Thermal correction to Enthalpy 0.372351 Eh
Thermal correction to Gibbs Free Energy 0.306210 Eh
Sum of electronic and zero-point Energies -957.220089 Eh
Sum of electronic and thermal Energies -957.201432 Eh
Sum of electronic and thermal Enthalpies -957.200488 Eh
Sum of electronic and thermal Free Energies -957.266629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1854 0.5660 1.3980 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1330 -122.0374 -140.6189 -3.3330 -1.4467 -2.8520

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