GENERAL INFO

Title: 000165628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 5
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: -1073.85810316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5370 1.1620 5.4640 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4723 -127.3701 -144.2246 3.3049 -0.8848 2.3161

JOB |

Energies

Energy Value Units
SCF Done: -1073.85809089 Eh
Zero-point correction 0.363689 Eh
Thermal correction to Energy 0.386827 Eh
Thermal correction to Enthalpy 0.387771 Eh
Thermal correction to Gibbs Free Energy 0.311418 Eh
Sum of electronic and zero-point Energies -1073.494401 Eh
Sum of electronic and thermal Energies -1073.471264 Eh
Sum of electronic and thermal Enthalpies -1073.470320 Eh
Sum of electronic and thermal Free Energies -1073.546673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5577 1.3022 -5.4225 6.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4513 -127.1303 -144.7151 -4.0154 -1.1790 -1.8575

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