GENERAL INFO

Title: 000242483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O5
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: -1270.06475320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5808 4.9004 -0.0761 6.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7333 -160.3131 -171.4143 -13.5351 25.6215 -3.3726

JOB |

Energies

Energy Value Units
SCF Done: -1270.06480599 Eh
Zero-point correction 0.509156 Eh
Thermal correction to Energy 0.535605 Eh
Thermal correction to Enthalpy 0.536549 Eh
Thermal correction to Gibbs Free Energy 0.454559 Eh
Sum of electronic and zero-point Energies -1269.555650 Eh
Sum of electronic and thermal Energies -1269.529201 Eh
Sum of electronic and thermal Enthalpies -1269.528257 Eh
Sum of electronic and thermal Free Energies -1269.610247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7342 4.7534 -0.0485 6.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1911 -161.3588 -171.6285 -14.8969 25.8981 -2.5288

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