GENERAL INFO

Title: 000180174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: -1357.46193462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1583 -1.7019 -0.3789 2.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6320 -165.3891 -171.9798 -3.9178 -2.3377 -10.1606

JOB |

Energies

Energy Value Units
SCF Done: -1357.46194153 Eh
Zero-point correction 0.415698 Eh
Thermal correction to Energy 0.443006 Eh
Thermal correction to Enthalpy 0.443950 Eh
Thermal correction to Gibbs Free Energy 0.353949 Eh
Sum of electronic and zero-point Energies -1357.046244 Eh
Sum of electronic and thermal Energies -1357.018935 Eh
Sum of electronic and thermal Enthalpies -1357.017991 Eh
Sum of electronic and thermal Free Energies -1357.107992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 2.7106 0.5644 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8398 -161.9523 -171.3759 -1.5364 9.0718 -3.9500

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