GENERAL INFO

Title: 000135305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1035.55933519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 4.7928 1.2464 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9378 -139.5650 -137.6993 1.1478 4.1483 -10.9739

JOB |

Energies

Energy Value Units
SCF Done: -1035.55929191 Eh
Zero-point correction 0.342695 Eh
Thermal correction to Energy 0.365402 Eh
Thermal correction to Enthalpy 0.366346 Eh
Thermal correction to Gibbs Free Energy 0.287947 Eh
Sum of electronic and zero-point Energies -1035.216596 Eh
Sum of electronic and thermal Energies -1035.193890 Eh
Sum of electronic and thermal Enthalpies -1035.192946 Eh
Sum of electronic and thermal Free Energies -1035.271345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5237 -4.5496 -1.8552 5.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0673 -135.5676 -140.7126 -1.7120 -5.1075 -10.7348

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