GENERAL INFO

Title: 000010209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7782
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: -574.879405308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 -1.0386 -0.0123 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2329 -69.3855 -81.1098 1.1440 0.0748 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -574.879360275 Eh
Zero-point correction 0.178019 Eh
Thermal correction to Energy 0.189976 Eh
Thermal correction to Enthalpy 0.190920 Eh
Thermal correction to Gibbs Free Energy 0.139814 Eh
Sum of electronic and zero-point Energies -574.701341 Eh
Sum of electronic and thermal Energies -574.689384 Eh
Sum of electronic and thermal Enthalpies -574.688440 Eh
Sum of electronic and thermal Free Energies -574.739547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4369 -1.2130 0.0125 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7419 -69.5208 -81.1075 -0.8787 -0.0318 0.1142

Report data Creative Commons License
This HTML file Creative Commons License