GENERAL INFO

Title: 000226667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O4
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: -991.565123086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0027 2.5212 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1956 -142.5037 -127.2569 -9.3180 0.0129 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -991.565142059 Eh
Zero-point correction 0.229407 Eh
Thermal correction to Energy 0.245875 Eh
Thermal correction to Enthalpy 0.246819 Eh
Thermal correction to Gibbs Free Energy 0.184632 Eh
Sum of electronic and zero-point Energies -991.335735 Eh
Sum of electronic and thermal Energies -991.319267 Eh
Sum of electronic and thermal Enthalpies -991.318323 Eh
Sum of electronic and thermal Free Energies -991.380510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 -2.5213 2.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0344 -141.6648 -127.0763 11.4380 -0.0002 0.0063

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