GENERAL INFO

Title: 000281272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O4
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: -1192.60550158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 1.2141 0.0006 1.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0444 -138.9128 -168.6721 -0.0621 4.6100 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -1192.60539900 Eh
Zero-point correction 0.454856 Eh
Thermal correction to Energy 0.483649 Eh
Thermal correction to Enthalpy 0.484594 Eh
Thermal correction to Gibbs Free Energy 0.383359 Eh
Sum of electronic and zero-point Energies -1192.150543 Eh
Sum of electronic and thermal Energies -1192.121750 Eh
Sum of electronic and thermal Enthalpies -1192.120805 Eh
Sum of electronic and thermal Free Energies -1192.222040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.2144 -0.0014 1.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9980 -139.2888 -167.7182 0.0317 7.6257 -0.0512

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