GENERAL INFO

Title: 000073447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1264.16997091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3537 1.1014 -4.2380 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4493 -155.9216 -161.1269 10.4444 1.7810 -0.1819

JOB |

Energies

Energy Value Units
SCF Done: -1264.16982046 Eh
Zero-point correction 0.393743 Eh
Thermal correction to Energy 0.418888 Eh
Thermal correction to Enthalpy 0.419833 Eh
Thermal correction to Gibbs Free Energy 0.334096 Eh
Sum of electronic and zero-point Energies -1263.776078 Eh
Sum of electronic and thermal Energies -1263.750932 Eh
Sum of electronic and thermal Enthalpies -1263.749988 Eh
Sum of electronic and thermal Free Energies -1263.835724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0250 3.6366 2.8381 5.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7592 -158.1170 -159.2028 -4.9541 7.9175 -1.4421

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