GENERAL INFO

Title: 000122909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -884.128928423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1604 -0.4087 0.0401 1.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6817 -133.2005 -126.3457 7.0003 1.3730 0.7754

JOB |

Energies

Energy Value Units
SCF Done: -884.128914101 Eh
Zero-point correction 0.314967 Eh
Thermal correction to Energy 0.333451 Eh
Thermal correction to Enthalpy 0.334395 Eh
Thermal correction to Gibbs Free Energy 0.268741 Eh
Sum of electronic and zero-point Energies -883.813948 Eh
Sum of electronic and thermal Energies -883.795463 Eh
Sum of electronic and thermal Enthalpies -883.794519 Eh
Sum of electronic and thermal Free Energies -883.860173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -0.3952 -0.0553 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2951 -133.0100 -126.3935 -7.5389 1.2179 -1.0107

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