GENERAL INFO

Title: 000178701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.637497405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9293 -2.3730 -0.1854 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6195 -116.3466 -133.5661 -0.3567 0.2678 3.2588

JOB |

Energies

Energy Value Units
SCF Done: -961.637468118 Eh
Zero-point correction 0.362088 Eh
Thermal correction to Energy 0.383983 Eh
Thermal correction to Enthalpy 0.384927 Eh
Thermal correction to Gibbs Free Energy 0.307010 Eh
Sum of electronic and zero-point Energies -961.275380 Eh
Sum of electronic and thermal Energies -961.253485 Eh
Sum of electronic and thermal Enthalpies -961.252541 Eh
Sum of electronic and thermal Free Energies -961.330458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1489 -2.0801 -0.0666 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1424 -116.7273 -133.4819 -0.3594 0.9122 3.2264

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