GENERAL INFO

Title: 000254711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.45218484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4095 -0.5818 3.1821 5.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6384 -136.1209 -147.9999 4.0099 3.5297 -2.9224

JOB |

Energies

Energy Value Units
SCF Done: -1089.45219895 Eh
Zero-point correction 0.325854 Eh
Thermal correction to Energy 0.345701 Eh
Thermal correction to Enthalpy 0.346645 Eh
Thermal correction to Gibbs Free Energy 0.277507 Eh
Sum of electronic and zero-point Energies -1089.126345 Eh
Sum of electronic and thermal Energies -1089.106498 Eh
Sum of electronic and thermal Enthalpies -1089.105554 Eh
Sum of electronic and thermal Free Energies -1089.174691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4303 -0.3046 -3.1917 5.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8887 -136.6677 -147.6585 -4.7097 3.0162 3.7934

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