GENERAL INFO

Title: 000251926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O5
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: -1306.95880768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3836 3.5299 1.6142 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7803 -170.6073 -169.7129 13.3038 -24.0504 -1.3968

JOB |

Energies

Energy Value Units
SCF Done: -1306.95896073 Eh
Zero-point correction 0.487207 Eh
Thermal correction to Energy 0.515769 Eh
Thermal correction to Enthalpy 0.516713 Eh
Thermal correction to Gibbs Free Energy 0.429539 Eh
Sum of electronic and zero-point Energies -1306.471754 Eh
Sum of electronic and thermal Energies -1306.443192 Eh
Sum of electronic and thermal Enthalpies -1306.442248 Eh
Sum of electronic and thermal Free Energies -1306.529422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3860 -3.6403 1.3424 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4962 -171.0266 -168.9696 11.1641 24.3136 1.5312

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