GENERAL INFO

Title: 000255578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156420
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: -922.387671206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 -1.5320 0.5413 1.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8571 -127.0678 -112.3209 3.7422 8.1132 -3.3023

JOB |

Energies

Energy Value Units
SCF Done: -922.387732488 Eh
Zero-point correction 0.334195 Eh
Thermal correction to Energy 0.354744 Eh
Thermal correction to Enthalpy 0.355688 Eh
Thermal correction to Gibbs Free Energy 0.282036 Eh
Sum of electronic and zero-point Energies -922.053538 Eh
Sum of electronic and thermal Energies -922.032988 Eh
Sum of electronic and thermal Enthalpies -922.032044 Eh
Sum of electronic and thermal Free Energies -922.105696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 1.6046 0.0707 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8800 -124.2740 -116.6048 -0.1222 -7.8384 7.3494

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