GENERAL INFO

Title: 000226518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143932
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: -1050.22768876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2634 -4.6925 -0.9116 5.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8123 -115.6735 -143.6455 -1.0466 1.8337 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1050.22769696 Eh
Zero-point correction 0.297518 Eh
Thermal correction to Energy 0.317378 Eh
Thermal correction to Enthalpy 0.318322 Eh
Thermal correction to Gibbs Free Energy 0.245358 Eh
Sum of electronic and zero-point Energies -1049.930179 Eh
Sum of electronic and thermal Energies -1049.910319 Eh
Sum of electronic and thermal Enthalpies -1049.909375 Eh
Sum of electronic and thermal Free Energies -1049.982339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8116 -4.8846 0.9099 5.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8350 -115.4400 -143.7894 -0.9070 1.5121 1.3200

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