GENERAL INFO

Title: 000278234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O2
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: -573.633704004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3196 4.2431 -0.0092 7.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2388 -60.9393 -79.4466 15.1401 -0.0376 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -573.633700469 Eh
Zero-point correction 0.157592 Eh
Thermal correction to Energy 0.167671 Eh
Thermal correction to Enthalpy 0.168615 Eh
Thermal correction to Gibbs Free Energy 0.122026 Eh
Sum of electronic and zero-point Energies -573.476109 Eh
Sum of electronic and thermal Energies -573.466030 Eh
Sum of electronic and thermal Enthalpies -573.465086 Eh
Sum of electronic and thermal Free Energies -573.511675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3507 4.1963 0.0022 7.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8209 -60.9120 -79.4465 14.9098 0.0067 0.0389

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