GENERAL INFO

Title: 000276600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O3
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: -1119.79339276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 3.2852 1.5089 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3167 -157.0409 -152.8799 13.3442 -6.4469 0.8146

JOB |

Energies

Energy Value Units
SCF Done: -1119.79335275 Eh
Zero-point correction 0.499656 Eh
Thermal correction to Energy 0.524379 Eh
Thermal correction to Enthalpy 0.525323 Eh
Thermal correction to Gibbs Free Energy 0.445367 Eh
Sum of electronic and zero-point Energies -1119.293697 Eh
Sum of electronic and thermal Energies -1119.268974 Eh
Sum of electronic and thermal Enthalpies -1119.268030 Eh
Sum of electronic and thermal Free Energies -1119.347986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0290 3.4188 -1.1207 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3452 -156.5848 -153.2743 -12.6481 -7.8796 -1.4864

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