GENERAL INFO

Title: 000122581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.462879723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9086 -3.1146 1.2499 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5370 -128.3771 -111.5694 -15.5282 -0.4166 0.2214

JOB |

Energies

Energy Value Units
SCF Done: -914.462879263 Eh
Zero-point correction 0.206730 Eh
Thermal correction to Energy 0.223493 Eh
Thermal correction to Enthalpy 0.224437 Eh
Thermal correction to Gibbs Free Energy 0.160303 Eh
Sum of electronic and zero-point Energies -914.256150 Eh
Sum of electronic and thermal Energies -914.239387 Eh
Sum of electronic and thermal Enthalpies -914.238442 Eh
Sum of electronic and thermal Free Energies -914.302576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -2.9035 -1.7115 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5117 -127.1780 -112.1070 17.1250 1.1878 -3.0567

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