GENERAL INFO

Title: 000283761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O4
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: -998.754227544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -8.6819 -0.0208 8.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5150 -155.8591 -129.2142 -0.0131 10.6695 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -998.754252385 Eh
Zero-point correction 0.362489 Eh
Thermal correction to Energy 0.383614 Eh
Thermal correction to Enthalpy 0.384558 Eh
Thermal correction to Gibbs Free Energy 0.309725 Eh
Sum of electronic and zero-point Energies -998.391763 Eh
Sum of electronic and thermal Energies -998.370639 Eh
Sum of electronic and thermal Enthalpies -998.369695 Eh
Sum of electronic and thermal Free Energies -998.444527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 8.6822 -0.0088 8.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2757 -154.6599 -128.4544 -0.0060 -11.2557 0.0202

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