GENERAL INFO

Title: 000061047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -921.155498628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4076 0.8520 2.5892 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0779 -117.3320 -122.3326 1.7448 -0.7641 -8.1345

JOB |

Energies

Energy Value Units
SCF Done: -921.155484523 Eh
Zero-point correction 0.309597 Eh
Thermal correction to Energy 0.330274 Eh
Thermal correction to Enthalpy 0.331218 Eh
Thermal correction to Gibbs Free Energy 0.253714 Eh
Sum of electronic and zero-point Energies -920.845888 Eh
Sum of electronic and thermal Energies -920.825210 Eh
Sum of electronic and thermal Enthalpies -920.824266 Eh
Sum of electronic and thermal Free Energies -920.901770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4497 0.5089 -2.6710 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9719 -111.6952 -126.8273 -1.9692 -0.1154 -2.0506

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