GENERAL INFO

Title: 000212717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125247
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: -957.512529213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0755 3.4099 3.3509 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0868 -130.1952 -137.0791 0.3934 13.4586 -10.4503

JOB |

Energies

Energy Value Units
SCF Done: -957.512377207 Eh
Zero-point correction 0.347406 Eh
Thermal correction to Energy 0.367669 Eh
Thermal correction to Enthalpy 0.368613 Eh
Thermal correction to Gibbs Free Energy 0.297581 Eh
Sum of electronic and zero-point Energies -957.164971 Eh
Sum of electronic and thermal Energies -957.144708 Eh
Sum of electronic and thermal Enthalpies -957.143764 Eh
Sum of electronic and thermal Free Energies -957.214797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8936 3.1306 -3.7113 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2862 -127.7911 -139.2481 0.3415 13.5269 10.4489

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