GENERAL INFO

Title: 000260072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O4
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: -1036.73223125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 2.7768 -0.3818 4.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5410 -123.6035 -125.2154 8.9660 -7.0810 3.4221

JOB |

Energies

Energy Value Units
SCF Done: -1036.73214740 Eh
Zero-point correction 0.363593 Eh
Thermal correction to Energy 0.387834 Eh
Thermal correction to Enthalpy 0.388778 Eh
Thermal correction to Gibbs Free Energy 0.303648 Eh
Sum of electronic and zero-point Energies -1036.368555 Eh
Sum of electronic and thermal Energies -1036.344313 Eh
Sum of electronic and thermal Enthalpies -1036.343369 Eh
Sum of electronic and thermal Free Energies -1036.428499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9637 0.2453 1.2865 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0150 -122.8805 -134.2303 2.6880 -7.6244 4.1674

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