GENERAL INFO

Title: 000126888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67885
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: -1220.55156392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9410 2.6477 3.2162 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1130 -137.7482 -140.8997 44.0058 -11.2958 -1.3859

JOB |

Energies

Energy Value Units
SCF Done: -1220.55152956 Eh
Zero-point correction 0.303020 Eh
Thermal correction to Energy 0.327074 Eh
Thermal correction to Enthalpy 0.328019 Eh
Thermal correction to Gibbs Free Energy 0.244503 Eh
Sum of electronic and zero-point Energies -1220.248509 Eh
Sum of electronic and thermal Energies -1220.224455 Eh
Sum of electronic and thermal Enthalpies -1220.223511 Eh
Sum of electronic and thermal Free Energies -1220.307026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9459 2.3425 -3.4431 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2182 -139.3252 -141.1003 -44.1827 -7.1495 0.3623

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