GENERAL INFO

Title: 000265260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO3
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: -1050.11653669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1507 3.1305 1.4673 10.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0450 -124.5886 -141.6538 0.7585 -0.4033 6.6890

JOB |

Energies

Energy Value Units
SCF Done: -1050.11652767 Eh
Zero-point correction 0.296900 Eh
Thermal correction to Energy 0.316264 Eh
Thermal correction to Enthalpy 0.317208 Eh
Thermal correction to Gibbs Free Energy 0.247792 Eh
Sum of electronic and zero-point Energies -1049.819628 Eh
Sum of electronic and thermal Energies -1049.800264 Eh
Sum of electronic and thermal Enthalpies -1049.799319 Eh
Sum of electronic and thermal Free Energies -1049.868735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1275 3.5221 -0.0060 10.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5101 -122.0069 -143.9410 -0.3850 -0.0843 0.0222

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