GENERAL INFO

Title: 000135230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 3
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: -1156.66238119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0329 0.8075 3.5295 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6211 -153.8573 -161.1881 -3.3026 -0.3339 1.5931

JOB |

Energies

Energy Value Units
SCF Done: -1156.66236208 Eh
Zero-point correction 0.482966 Eh
Thermal correction to Energy 0.509092 Eh
Thermal correction to Enthalpy 0.510036 Eh
Thermal correction to Gibbs Free Energy 0.425358 Eh
Sum of electronic and zero-point Energies -1156.179396 Eh
Sum of electronic and thermal Energies -1156.153270 Eh
Sum of electronic and thermal Enthalpies -1156.152326 Eh
Sum of electronic and thermal Free Energies -1156.237004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 -0.7338 3.5409 3.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6759 -153.9718 -161.6212 -2.7995 2.2594 -2.0362

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