GENERAL INFO

Title: 000280567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.169577300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 4.9667 -1.5298 5.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5725 -129.2915 -123.6156 0.1987 -4.5061 6.3671

JOB |

Energies

Energy Value Units
SCF Done: -921.169502612 Eh
Zero-point correction 0.314434 Eh
Thermal correction to Energy 0.332783 Eh
Thermal correction to Enthalpy 0.333728 Eh
Thermal correction to Gibbs Free Energy 0.265981 Eh
Sum of electronic and zero-point Energies -920.855068 Eh
Sum of electronic and thermal Energies -920.836719 Eh
Sum of electronic and thermal Enthalpies -920.835775 Eh
Sum of electronic and thermal Free Energies -920.903521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5609 -5.0750 1.0976 5.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0239 -130.3099 -122.5539 -1.3305 4.6012 5.6567

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