GENERAL INFO

Title: 000227920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.507479682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3175 -1.6586 1.1089 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7154 -126.7673 -118.2465 2.2998 3.4527 -0.7269

JOB |

Energies

Energy Value Units
SCF Done: -886.507400331 Eh
Zero-point correction 0.358921 Eh
Thermal correction to Energy 0.379636 Eh
Thermal correction to Enthalpy 0.380580 Eh
Thermal correction to Gibbs Free Energy 0.304231 Eh
Sum of electronic and zero-point Energies -886.148479 Eh
Sum of electronic and thermal Energies -886.127764 Eh
Sum of electronic and thermal Enthalpies -886.126820 Eh
Sum of electronic and thermal Free Energies -886.203170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4598 1.0964 -1.5442 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9211 -126.6578 -118.4737 -2.1286 -3.2646 2.4213

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