GENERAL INFO

Title: 000155495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1003.24479205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9153 -0.4113 -1.9724 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0793 -135.8367 -142.9072 -14.3116 16.8189 1.8506

JOB |

Energies

Energy Value Units
SCF Done: -1003.24490670 Eh
Zero-point correction 0.432283 Eh
Thermal correction to Energy 0.457216 Eh
Thermal correction to Enthalpy 0.458160 Eh
Thermal correction to Gibbs Free Energy 0.377142 Eh
Sum of electronic and zero-point Energies -1002.812624 Eh
Sum of electronic and thermal Energies -1002.787691 Eh
Sum of electronic and thermal Enthalpies -1002.786746 Eh
Sum of electronic and thermal Free Energies -1002.867765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9014 0.7552 1.8964 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2967 -136.1074 -144.2945 9.9381 -19.9153 0.8571

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