GENERAL INFO

Title: 000155380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 7
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: -1220.56996885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 2.7768 -0.3188 2.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6278 -149.4503 -143.1275 -2.6432 7.7243 -3.2646

JOB |

Energies

Energy Value Units
SCF Done: -1220.56999163 Eh
Zero-point correction 0.303891 Eh
Thermal correction to Energy 0.327652 Eh
Thermal correction to Enthalpy 0.328596 Eh
Thermal correction to Gibbs Free Energy 0.249175 Eh
Sum of electronic and zero-point Energies -1220.266101 Eh
Sum of electronic and thermal Energies -1220.242339 Eh
Sum of electronic and thermal Enthalpies -1220.241395 Eh
Sum of electronic and thermal Free Energies -1220.320817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 2.7922 0.3177 2.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0920 -149.3938 -142.5455 1.6224 8.9208 2.8584

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