GENERAL INFO

Title: 000244702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149024
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: -921.150588731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 1.3696 3.2223 3.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1542 -116.5305 -112.4285 -1.0316 1.2731 3.9036

JOB |

Energies

Energy Value Units
SCF Done: -921.150544277 Eh
Zero-point correction 0.311589 Eh
Thermal correction to Energy 0.330890 Eh
Thermal correction to Enthalpy 0.331834 Eh
Thermal correction to Gibbs Free Energy 0.262282 Eh
Sum of electronic and zero-point Energies -920.838956 Eh
Sum of electronic and thermal Energies -920.819654 Eh
Sum of electronic and thermal Enthalpies -920.818710 Eh
Sum of electronic and thermal Free Energies -920.888262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 1.9100 2.8767 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1412 -115.1237 -113.8505 -0.9854 1.2770 4.2883

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