GENERAL INFO

Title: 000226035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O3
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: -917.633536574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 2.2462 -0.4999 2.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7860 -123.0881 -111.8243 15.1085 3.1977 6.2999

JOB |

Energies

Energy Value Units
SCF Done: -917.633424877 Eh
Zero-point correction 0.247172 Eh
Thermal correction to Energy 0.263845 Eh
Thermal correction to Enthalpy 0.264789 Eh
Thermal correction to Gibbs Free Energy 0.201279 Eh
Sum of electronic and zero-point Energies -917.386253 Eh
Sum of electronic and thermal Energies -917.369580 Eh
Sum of electronic and thermal Enthalpies -917.368636 Eh
Sum of electronic and thermal Free Energies -917.432146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5001 -2.4593 -0.1984 2.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1935 -122.8453 -111.6550 -13.5859 -9.7914 -0.5447

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