GENERAL INFO

Title: 000108471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85964
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: -922.374312560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -0.5146 -0.0805 0.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6375 -116.9020 -125.8057 11.5646 10.2667 1.4610

JOB |

Energies

Energy Value Units
SCF Done: -922.374329962 Eh
Zero-point correction 0.332328 Eh
Thermal correction to Energy 0.353258 Eh
Thermal correction to Enthalpy 0.354202 Eh
Thermal correction to Gibbs Free Energy 0.281514 Eh
Sum of electronic and zero-point Energies -922.042002 Eh
Sum of electronic and thermal Energies -922.021072 Eh
Sum of electronic and thermal Enthalpies -922.020128 Eh
Sum of electronic and thermal Free Energies -922.092816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 -0.4964 -0.0797 0.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9155 -117.4483 -125.9346 11.1670 10.2404 1.2422

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