GENERAL INFO

Title: 000292605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.095362686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8354 -0.8752 3.0342 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9168 -77.6899 -94.0041 -5.6828 13.9072 1.5294

JOB |

Energies

Energy Value Units
SCF Done: -631.095352533 Eh
Zero-point correction 0.202345 Eh
Thermal correction to Energy 0.215151 Eh
Thermal correction to Enthalpy 0.216095 Eh
Thermal correction to Gibbs Free Energy 0.162610 Eh
Sum of electronic and zero-point Energies -630.893008 Eh
Sum of electronic and thermal Energies -630.880202 Eh
Sum of electronic and thermal Enthalpies -630.879257 Eh
Sum of electronic and thermal Free Energies -630.932742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 -1.0735 -3.0099 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3810 -78.7423 -95.0323 6.6310 13.2320 -3.5933

Report data Creative Commons License
This HTML file Creative Commons License