GENERAL INFO

Title: 000179708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 1 O 5
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: -1317.08057435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7313 -1.0574 2.1223 2.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1994 -157.3687 -169.3255 -22.5523 9.6645 -5.8506

JOB |

Energies

Energy Value Units
SCF Done: -1317.08054881 Eh
Zero-point correction 0.363239 Eh
Thermal correction to Energy 0.389236 Eh
Thermal correction to Enthalpy 0.390180 Eh
Thermal correction to Gibbs Free Energy 0.302782 Eh
Sum of electronic and zero-point Energies -1316.717310 Eh
Sum of electronic and thermal Energies -1316.691313 Eh
Sum of electronic and thermal Enthalpies -1316.690369 Eh
Sum of electronic and thermal Free Energies -1316.777767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1380 -2.3648 -1.3175 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6809 -145.4321 -171.5137 25.0617 -1.4769 -0.9815

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