GENERAL INFO

Title: 000184102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 4
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: -1034.38669921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 1.1336 2.0464 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6958 -145.2411 -139.9017 1.6255 11.0300 -1.0848

JOB |

Energies

Energy Value Units
SCF Done: -1034.38669677 Eh
Zero-point correction 0.323698 Eh
Thermal correction to Energy 0.343152 Eh
Thermal correction to Enthalpy 0.344097 Eh
Thermal correction to Gibbs Free Energy 0.276427 Eh
Sum of electronic and zero-point Energies -1034.062999 Eh
Sum of electronic and thermal Energies -1034.043544 Eh
Sum of electronic and thermal Enthalpies -1034.042600 Eh
Sum of electronic and thermal Free Energies -1034.110270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 -1.1425 -2.0438 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3603 -145.2371 -140.0466 -1.8754 -10.3421 -0.9533

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