GENERAL INFO

Title: 000026860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 2
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: -574.872925697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 2.6691 0.1149 2.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9678 -77.6688 -78.5856 -6.7048 1.5769 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -574.872904082 Eh
Zero-point correction 0.180136 Eh
Thermal correction to Energy 0.191036 Eh
Thermal correction to Enthalpy 0.191980 Eh
Thermal correction to Gibbs Free Energy 0.143276 Eh
Sum of electronic and zero-point Energies -574.692768 Eh
Sum of electronic and thermal Energies -574.681868 Eh
Sum of electronic and thermal Enthalpies -574.680924 Eh
Sum of electronic and thermal Free Energies -574.729629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3990 2.6254 0.3423 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8915 -77.3025 -78.7610 -6.7804 1.1138 -1.1303

Report data Creative Commons License
This HTML file Creative Commons License