GENERAL INFO

Title: 000269243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.120294478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0284 5.5626 0.4256 6.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0739 -136.1752 -130.5139 -1.6252 -2.4129 -3.8452

JOB |

Energies

Energy Value Units
SCF Done: -955.120224571 Eh
Zero-point correction 0.306190 Eh
Thermal correction to Energy 0.323651 Eh
Thermal correction to Enthalpy 0.324595 Eh
Thermal correction to Gibbs Free Energy 0.260032 Eh
Sum of electronic and zero-point Energies -954.814035 Eh
Sum of electronic and thermal Energies -954.796574 Eh
Sum of electronic and thermal Enthalpies -954.795630 Eh
Sum of electronic and thermal Free Energies -954.860192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6144 4.9808 1.5562 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6171 -133.8644 -132.4124 -3.8577 -2.2456 -4.6762

Report data Creative Commons License
This HTML file Creative Commons License