GENERAL INFO

Title: 000101689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 6
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: -1106.12548095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 -1.3254 -1.3869 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5248 -128.7268 -133.1145 -3.9050 -10.8195 -1.1627

JOB |

Energies

Energy Value Units
SCF Done: -1106.12546066 Eh
Zero-point correction 0.276035 Eh
Thermal correction to Energy 0.295000 Eh
Thermal correction to Enthalpy 0.295944 Eh
Thermal correction to Gibbs Free Energy 0.228624 Eh
Sum of electronic and zero-point Energies -1105.849426 Eh
Sum of electronic and thermal Energies -1105.830461 Eh
Sum of electronic and thermal Enthalpies -1105.829517 Eh
Sum of electronic and thermal Free Energies -1105.896837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5749 -1.2829 1.4160 1.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3220 -128.7630 -133.3251 3.2840 -10.6990 1.2349

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