GENERAL INFO

Title: 000038868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24676
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: -961.562293567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -3.7878 -0.5961 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1388 -151.3376 -128.6009 9.3971 2.4456 2.4238

JOB |

Energies

Energy Value Units
SCF Done: -961.562271407 Eh
Zero-point correction 0.354812 Eh
Thermal correction to Energy 0.378939 Eh
Thermal correction to Enthalpy 0.379883 Eh
Thermal correction to Gibbs Free Energy 0.299237 Eh
Sum of electronic and zero-point Energies -961.207460 Eh
Sum of electronic and thermal Energies -961.183332 Eh
Sum of electronic and thermal Enthalpies -961.182388 Eh
Sum of electronic and thermal Free Energies -961.263034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 -3.8294 0.0210 3.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3820 -150.9415 -129.7732 -10.4253 1.7153 -6.1976

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