GENERAL INFO

Title: 000224837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.35397563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7317 -1.0261 -2.4066 8.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6519 -133.3019 -126.1656 -1.5103 28.7562 -2.7447

JOB |

Energies

Energy Value Units
SCF Done: -1034.35398575 Eh
Zero-point correction 0.322522 Eh
Thermal correction to Energy 0.343608 Eh
Thermal correction to Enthalpy 0.344552 Eh
Thermal correction to Gibbs Free Energy 0.268964 Eh
Sum of electronic and zero-point Energies -1034.031464 Eh
Sum of electronic and thermal Energies -1034.010378 Eh
Sum of electronic and thermal Enthalpies -1034.009433 Eh
Sum of electronic and thermal Free Energies -1034.085022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7872 2.3591 0.6467 8.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7991 -125.3621 -133.4018 27.7417 -3.6865 -1.0503

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