GENERAL INFO

Title: 000022415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19143
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: -922.349226031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4178 0.9100 -1.8376 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0736 -125.7294 -116.7227 -2.5269 -20.7692 0.6799

JOB |

Energies

Energy Value Units
SCF Done: -922.349225960 Eh
Zero-point correction 0.332145 Eh
Thermal correction to Energy 0.352797 Eh
Thermal correction to Enthalpy 0.353741 Eh
Thermal correction to Gibbs Free Energy 0.281903 Eh
Sum of electronic and zero-point Energies -922.017081 Eh
Sum of electronic and thermal Energies -921.996429 Eh
Sum of electronic and thermal Enthalpies -921.995485 Eh
Sum of electronic and thermal Free Energies -922.067323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 0.8995 1.8466 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7631 -125.7018 -116.9229 2.6884 -20.7347 -0.7327

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