GENERAL INFO

Title: 000173847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.352099967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1914 -0.9472 -1.5338 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8108 -130.4662 -116.8487 6.7066 2.1466 4.9618

JOB |

Energies

Energy Value Units
SCF Done: -922.352186185 Eh
Zero-point correction 0.332897 Eh
Thermal correction to Energy 0.353787 Eh
Thermal correction to Enthalpy 0.354731 Eh
Thermal correction to Gibbs Free Energy 0.282300 Eh
Sum of electronic and zero-point Energies -922.019289 Eh
Sum of electronic and thermal Energies -921.998399 Eh
Sum of electronic and thermal Enthalpies -921.997455 Eh
Sum of electronic and thermal Free Energies -922.069887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 -1.1461 -1.4544 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7868 -128.5269 -117.9481 7.4813 1.0749 6.1451

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