GENERAL INFO

Title: 000002898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1190.20695072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -1.1104 -2.7792 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5232 -148.2735 -160.1352 8.1901 -0.2433 -7.8627

JOB |

Energies

Energy Value Units
SCF Done: -1190.20683961 Eh
Zero-point correction 0.410761 Eh
Thermal correction to Energy 0.436836 Eh
Thermal correction to Enthalpy 0.437780 Eh
Thermal correction to Gibbs Free Energy 0.349955 Eh
Sum of electronic and zero-point Energies -1189.796079 Eh
Sum of electronic and thermal Energies -1189.770003 Eh
Sum of electronic and thermal Enthalpies -1189.769059 Eh
Sum of electronic and thermal Free Energies -1189.856884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2700 1.3152 2.6356 3.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8520 -148.9693 -158.5522 -7.9285 1.3737 -8.8041

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