GENERAL INFO

Title: 000114917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 3
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: -917.606332453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7048 5.7579 -0.0002 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6577 -126.7777 -123.2990 8.8462 -0.0150 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -917.606344677 Eh
Zero-point correction 0.246554 Eh
Thermal correction to Energy 0.263432 Eh
Thermal correction to Enthalpy 0.264376 Eh
Thermal correction to Gibbs Free Energy 0.202045 Eh
Sum of electronic and zero-point Energies -917.359790 Eh
Sum of electronic and thermal Energies -917.342913 Eh
Sum of electronic and thermal Enthalpies -917.341968 Eh
Sum of electronic and thermal Free Energies -917.404299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -5.7206 0.0033 6.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9755 -126.5449 -123.2992 9.4917 0.0132 0.0134

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