GENERAL INFO

Title: 000074856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -955.870605246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3060 2.9450 0.3335 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3908 -124.0502 -118.8645 -10.1913 -9.0021 1.3556

JOB |

Energies

Energy Value Units
SCF Done: -955.870597495 Eh
Zero-point correction 0.263562 Eh
Thermal correction to Energy 0.282839 Eh
Thermal correction to Enthalpy 0.283783 Eh
Thermal correction to Gibbs Free Energy 0.213714 Eh
Sum of electronic and zero-point Energies -955.607035 Eh
Sum of electronic and thermal Energies -955.587758 Eh
Sum of electronic and thermal Enthalpies -955.586814 Eh
Sum of electronic and thermal Free Energies -955.656883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3348 -2.5759 1.3989 4.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6030 -121.3109 -121.9117 14.4904 1.3407 3.2165

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