GENERAL INFO

Title: 000104329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 4
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: -1153.36091311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6015 -0.5826 -0.3706 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3192 -154.6239 -158.1361 11.9060 1.8545 0.3274

JOB |

Energies

Energy Value Units
SCF Done: -1153.36084988 Eh
Zero-point correction 0.425970 Eh
Thermal correction to Energy 0.452222 Eh
Thermal correction to Enthalpy 0.453166 Eh
Thermal correction to Gibbs Free Energy 0.363749 Eh
Sum of electronic and zero-point Energies -1152.934880 Eh
Sum of electronic and thermal Energies -1152.908628 Eh
Sum of electronic and thermal Enthalpies -1152.907684 Eh
Sum of electronic and thermal Free Energies -1152.997101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6151 -0.6153 0.2339 1.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3227 -154.0343 -158.0515 -13.0226 -1.3389 0.5873

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