GENERAL INFO

Title: 000230070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32O4
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: -1233.07218745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 2.0817 -2.1443 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1633 -166.4024 -170.0673 -2.5917 -8.9431 4.9664

JOB |

Energies

Energy Value Units
SCF Done: -1233.07220997 Eh
Zero-point correction 0.508669 Eh
Thermal correction to Energy 0.535669 Eh
Thermal correction to Enthalpy 0.536614 Eh
Thermal correction to Gibbs Free Energy 0.448580 Eh
Sum of electronic and zero-point Energies -1232.563541 Eh
Sum of electronic and thermal Energies -1232.536541 Eh
Sum of electronic and thermal Enthalpies -1232.535596 Eh
Sum of electronic and thermal Free Energies -1232.623630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 2.3539 -1.8567 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9356 -167.5671 -168.6192 -1.7421 -8.8745 5.1495

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