GENERAL INFO

Title: 000242062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.059637415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3246 0.1735 1.1047 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5057 -120.4544 -124.0760 -4.2525 -3.1500 7.7098

JOB |

Energies

Energy Value Units
SCF Done: -957.059627948 Eh
Zero-point correction 0.289222 Eh
Thermal correction to Energy 0.307874 Eh
Thermal correction to Enthalpy 0.308818 Eh
Thermal correction to Gibbs Free Energy 0.241873 Eh
Sum of electronic and zero-point Energies -956.770406 Eh
Sum of electronic and thermal Energies -956.751754 Eh
Sum of electronic and thermal Enthalpies -956.750810 Eh
Sum of electronic and thermal Free Energies -956.817755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3335 0.2257 -1.0762 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4125 -119.7262 -124.9455 4.2674 -2.6388 -7.3702

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