GENERAL INFO

Title: 000117761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90444
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: -1317.06050505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9356 -2.0698 0.8463 7.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5348 -154.4978 -169.7781 -17.9862 -1.3548 -2.4660

JOB |

Energies

Energy Value Units
SCF Done: -1317.06041527 Eh
Zero-point correction 0.366724 Eh
Thermal correction to Energy 0.391992 Eh
Thermal correction to Enthalpy 0.392936 Eh
Thermal correction to Gibbs Free Energy 0.308202 Eh
Sum of electronic and zero-point Energies -1316.693691 Eh
Sum of electronic and thermal Energies -1316.668423 Eh
Sum of electronic and thermal Enthalpies -1316.667479 Eh
Sum of electronic and thermal Free Energies -1316.752214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9053 1.6747 -1.6156 7.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3663 -157.5757 -166.5992 17.1969 -4.6875 -6.9097

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