GENERAL INFO

Title: 000115177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1181.28989986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6521 -5.1847 -3.1614 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2927 -129.2914 -135.4534 -14.1905 -11.4392 4.3918

JOB |

Energies

Energy Value Units
SCF Done: -1181.28980597 Eh
Zero-point correction 0.280410 Eh
Thermal correction to Energy 0.300258 Eh
Thermal correction to Enthalpy 0.301202 Eh
Thermal correction to Gibbs Free Energy 0.232220 Eh
Sum of electronic and zero-point Energies -1181.009396 Eh
Sum of electronic and thermal Energies -1180.989548 Eh
Sum of electronic and thermal Enthalpies -1180.988604 Eh
Sum of electronic and thermal Free Energies -1181.057586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9512 5.2357 -2.7896 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6732 -127.3129 -136.4137 -12.4014 9.7987 -4.0918

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