GENERAL INFO

Title: 000142721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 1
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: -810.140287482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1218 1.2375 -2.0335 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0315 -118.7115 -111.4954 -1.8078 2.8723 7.0207

JOB |

Energies

Energy Value Units
SCF Done: -810.140277708 Eh
Zero-point correction 0.334056 Eh
Thermal correction to Energy 0.351522 Eh
Thermal correction to Enthalpy 0.352466 Eh
Thermal correction to Gibbs Free Energy 0.288698 Eh
Sum of electronic and zero-point Energies -809.806222 Eh
Sum of electronic and thermal Energies -809.788756 Eh
Sum of electronic and thermal Enthalpies -809.787811 Eh
Sum of electronic and thermal Free Energies -809.851580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7826 1.6091 2.0994 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7735 -118.8708 -111.7336 0.3806 1.7217 -7.3714

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