GENERAL INFO

Title: 000179184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -883.128891603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 0.1304 0.1149 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0719 -110.3180 -116.8752 -3.8556 -0.6813 -0.9187

JOB |

Energies

Energy Value Units
SCF Done: -883.128836290 Eh
Zero-point correction 0.304222 Eh
Thermal correction to Energy 0.322604 Eh
Thermal correction to Enthalpy 0.323548 Eh
Thermal correction to Gibbs Free Energy 0.256574 Eh
Sum of electronic and zero-point Energies -882.824614 Eh
Sum of electronic and thermal Energies -882.806233 Eh
Sum of electronic and thermal Enthalpies -882.805288 Eh
Sum of electronic and thermal Free Energies -882.872263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0210 0.1223 -0.2837 2.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9369 -110.1341 -116.6517 3.8750 -2.4623 -0.8339

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