GENERAL INFO

Title: 000298999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.865493658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9533 5.4888 -2.3193 6.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3140 -124.4481 -130.2893 10.9802 0.3014 3.4330

JOB |

Energies

Energy Value Units
SCF Done: -899.865484759 Eh
Zero-point correction 0.287471 Eh
Thermal correction to Energy 0.305908 Eh
Thermal correction to Enthalpy 0.306853 Eh
Thermal correction to Gibbs Free Energy 0.239159 Eh
Sum of electronic and zero-point Energies -899.578014 Eh
Sum of electronic and thermal Energies -899.559576 Eh
Sum of electronic and thermal Enthalpies -899.558632 Eh
Sum of electronic and thermal Free Energies -899.626326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6182 -5.5996 1.5622 6.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0420 -127.2997 -129.7346 -7.7681 -2.2084 4.5151

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