GENERAL INFO

Title: 000029212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.10581744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2786 -4.3827 0.8975 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1554 -143.3935 -141.6920 5.2053 1.4980 0.3565

JOB |

Energies

Energy Value Units
SCF Done: -1002.10580540 Eh
Zero-point correction 0.414342 Eh
Thermal correction to Energy 0.436900 Eh
Thermal correction to Enthalpy 0.437844 Eh
Thermal correction to Gibbs Free Energy 0.363053 Eh
Sum of electronic and zero-point Energies -1001.691464 Eh
Sum of electronic and thermal Energies -1001.668906 Eh
Sum of electronic and thermal Enthalpies -1001.667962 Eh
Sum of electronic and thermal Free Energies -1001.742752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3216 4.3875 0.8074 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3551 -143.2977 -141.6881 5.6020 -1.4205 -0.2786

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