GENERAL INFO

Title: 000075391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -957.562290290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0383 -2.0601 -0.5920 10.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -138.4548 -134.9606 -20.2474 -5.0428 3.1400

JOB |

Energies

Energy Value Units
SCF Done: -957.562288379 Eh
Zero-point correction 0.348851 Eh
Thermal correction to Energy 0.369438 Eh
Thermal correction to Enthalpy 0.370383 Eh
Thermal correction to Gibbs Free Energy 0.298332 Eh
Sum of electronic and zero-point Energies -957.213438 Eh
Sum of electronic and thermal Energies -957.192850 Eh
Sum of electronic and thermal Enthalpies -957.191906 Eh
Sum of electronic and thermal Free Energies -957.263957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1106 -1.7374 0.3633 10.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0856 -133.7360 -137.7410 -20.6249 2.7675 3.5271

Report data Creative Commons License
This HTML file Creative Commons License