GENERAL INFO

Title: 000267734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O4
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: -1187.75659156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8114 4.2684 -1.0782 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0089 -155.9786 -143.1902 -5.1921 13.0738 -11.7301

JOB |

Energies

Energy Value Units
SCF Done: -1187.75655137 Eh
Zero-point correction 0.365411 Eh
Thermal correction to Energy 0.390459 Eh
Thermal correction to Enthalpy 0.391403 Eh
Thermal correction to Gibbs Free Energy 0.306977 Eh
Sum of electronic and zero-point Energies -1187.391140 Eh
Sum of electronic and thermal Energies -1187.366092 Eh
Sum of electronic and thermal Enthalpies -1187.365148 Eh
Sum of electronic and thermal Free Energies -1187.449575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1114 4.6688 1.0143 5.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8568 -139.6819 -155.2660 -11.0411 7.7566 -13.3673

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