GENERAL INFO

Title: 000218730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129351
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: -1089.41688200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1066 -0.6172 1.0989 5.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8188 -135.7292 -146.2272 -15.8997 -25.9757 3.8815

JOB |

Energies

Energy Value Units
SCF Done: -1089.41685907 Eh
Zero-point correction 0.322506 Eh
Thermal correction to Energy 0.344400 Eh
Thermal correction to Enthalpy 0.345344 Eh
Thermal correction to Gibbs Free Energy 0.269058 Eh
Sum of electronic and zero-point Energies -1089.094353 Eh
Sum of electronic and thermal Energies -1089.072459 Eh
Sum of electronic and thermal Enthalpies -1089.071515 Eh
Sum of electronic and thermal Free Energies -1089.147801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1799 0.2198 0.8847 5.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3805 -134.6170 -144.8541 -22.9851 21.6545 -1.5256

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