GENERAL INFO

Title: 000226666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O3
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: -916.441974228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5294 -8.1949 0.0028 8.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5935 -132.7888 -114.4435 -12.0701 0.0049 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -916.441996592 Eh
Zero-point correction 0.224922 Eh
Thermal correction to Energy 0.239695 Eh
Thermal correction to Enthalpy 0.240640 Eh
Thermal correction to Gibbs Free Energy 0.182718 Eh
Sum of electronic and zero-point Energies -916.217074 Eh
Sum of electronic and thermal Energies -916.202301 Eh
Sum of electronic and thermal Enthalpies -916.201357 Eh
Sum of electronic and thermal Free Energies -916.259279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3251 8.0057 0.0028 8.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1121 -129.6604 -114.4443 -13.6708 -0.0056 -0.0074

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