GENERAL INFO

Title: 000102723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2
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: -885.275831491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 -0.9929 -2.9238 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3233 -124.7755 -112.0952 -3.1695 -3.2089 -7.9384

JOB |

Energies

Energy Value Units
SCF Done: -885.275806619 Eh
Zero-point correction 0.339082 Eh
Thermal correction to Energy 0.356754 Eh
Thermal correction to Enthalpy 0.357698 Eh
Thermal correction to Gibbs Free Energy 0.293204 Eh
Sum of electronic and zero-point Energies -884.936725 Eh
Sum of electronic and thermal Energies -884.919053 Eh
Sum of electronic and thermal Enthalpies -884.918108 Eh
Sum of electronic and thermal Free Energies -884.982603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 1.0362 -2.8891 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1160 -124.8043 -112.3902 -2.8633 4.0034 7.9345

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