GENERAL INFO

Title: 000118917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 1 O 4
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: -1244.30098681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 -0.0994 -0.2326 1.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9046 -171.5572 -154.1842 10.7866 -3.3213 6.7944

JOB |

Energies

Energy Value Units
SCF Done: -1244.30086901 Eh
Zero-point correction 0.406928 Eh
Thermal correction to Energy 0.432170 Eh
Thermal correction to Enthalpy 0.433114 Eh
Thermal correction to Gibbs Free Energy 0.348462 Eh
Sum of electronic and zero-point Energies -1243.893941 Eh
Sum of electronic and thermal Energies -1243.868699 Eh
Sum of electronic and thermal Enthalpies -1243.867755 Eh
Sum of electronic and thermal Free Energies -1243.952407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 1.2207 0.1685 1.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3451 -130.9358 -163.3343 -2.5817 12.9474 -3.6999

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