GENERAL INFO

Title: 000033767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1191.43305639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.2486 -2.0592 3.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1733 -157.5709 -155.2713 -0.0474 -0.0499 10.8276

JOB |

Energies

Energy Value Units
SCF Done: -1191.43309950 Eh
Zero-point correction 0.433672 Eh
Thermal correction to Energy 0.460788 Eh
Thermal correction to Enthalpy 0.461732 Eh
Thermal correction to Gibbs Free Energy 0.370212 Eh
Sum of electronic and zero-point Energies -1190.999427 Eh
Sum of electronic and thermal Energies -1190.972312 Eh
Sum of electronic and thermal Enthalpies -1190.971368 Eh
Sum of electronic and thermal Free Energies -1191.062887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.0491 0.0160 3.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1683 -166.9968 -145.5353 -0.0039 -0.0059 -0.2519

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