GENERAL INFO

Title: 000065029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1064.76218384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3591 -1.0774 1.5534 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6237 -108.9960 -126.0545 30.2941 0.2904 -5.1897

JOB |

Energies

Energy Value Units
SCF Done: -1064.76218456 Eh
Zero-point correction 0.215725 Eh
Thermal correction to Energy 0.234283 Eh
Thermal correction to Enthalpy 0.235227 Eh
Thermal correction to Gibbs Free Energy 0.169384 Eh
Sum of electronic and zero-point Energies -1064.546460 Eh
Sum of electronic and thermal Energies -1064.527902 Eh
Sum of electronic and thermal Enthalpies -1064.526958 Eh
Sum of electronic and thermal Free Energies -1064.592801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3986 0.9591 -1.5192 4.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0542 -107.7829 -125.9208 -30.3803 0.0388 -5.6270

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