GENERAL INFO

Title: 000271992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.388774930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3635 1.4554 -2.9058 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7281 -113.8043 -119.1077 1.9958 5.8297 -3.5870

JOB |

Energies

Energy Value Units
SCF Done: -922.388818562 Eh
Zero-point correction 0.334351 Eh
Thermal correction to Energy 0.354670 Eh
Thermal correction to Enthalpy 0.355614 Eh
Thermal correction to Gibbs Free Energy 0.282080 Eh
Sum of electronic and zero-point Energies -922.054468 Eh
Sum of electronic and thermal Energies -922.034149 Eh
Sum of electronic and thermal Enthalpies -922.033204 Eh
Sum of electronic and thermal Free Energies -922.106738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4471 1.7372 2.7035 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0494 -113.1757 -119.8893 -1.0954 5.9870 2.2862

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