GENERAL INFO

Title: 000292802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191111
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: -957.623822925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 3.7877 0.6610 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7287 -123.0980 -144.6986 0.1140 -0.2080 3.6932

JOB |

Energies

Energy Value Units
SCF Done: -957.623768203 Eh
Zero-point correction 0.349994 Eh
Thermal correction to Energy 0.370836 Eh
Thermal correction to Enthalpy 0.371780 Eh
Thermal correction to Gibbs Free Energy 0.295732 Eh
Sum of electronic and zero-point Energies -957.273774 Eh
Sum of electronic and thermal Energies -957.252932 Eh
Sum of electronic and thermal Enthalpies -957.251988 Eh
Sum of electronic and thermal Free Energies -957.328036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -3.8419 -0.0210 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6151 -122.3426 -145.3098 -0.5690 0.0176 0.1365

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