GENERAL INFO

Title: 000286371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178540
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: -1050.25736601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8633 -3.3035 0.9836 5.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2643 -131.1392 -140.9685 -10.0181 2.4236 -3.2031

JOB |

Energies

Energy Value Units
SCF Done: -1050.25739715 Eh
Zero-point correction 0.299137 Eh
Thermal correction to Energy 0.318244 Eh
Thermal correction to Enthalpy 0.319189 Eh
Thermal correction to Gibbs Free Energy 0.249534 Eh
Sum of electronic and zero-point Energies -1049.958261 Eh
Sum of electronic and thermal Energies -1049.939153 Eh
Sum of electronic and thermal Enthalpies -1049.938209 Eh
Sum of electronic and thermal Free Energies -1050.007863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0043 3.2512 0.4542 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1259 -129.2771 -141.9315 11.3846 -0.5360 0.1067

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