GENERAL INFO

Title: 000185538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -806.809832548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4816 -4.1223 -1.6951 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7556 -111.6448 -112.5641 7.4279 6.6179 -5.7842

JOB |

Energies

Energy Value Units
SCF Done: -806.809820585 Eh
Zero-point correction 0.284870 Eh
Thermal correction to Energy 0.299514 Eh
Thermal correction to Enthalpy 0.300458 Eh
Thermal correction to Gibbs Free Energy 0.243692 Eh
Sum of electronic and zero-point Energies -806.524951 Eh
Sum of electronic and thermal Energies -806.510306 Eh
Sum of electronic and thermal Enthalpies -806.509362 Eh
Sum of electronic and thermal Free Energies -806.566129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6744 3.9498 -1.9121 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2041 -111.0198 -113.2701 6.3138 -6.5708 5.8630

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