GENERAL INFO

Title: 000078787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -536.815565631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1024 4.2708 -0.0002 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2847 -64.3421 -71.1554 -3.1259 -0.0014 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -536.815567353 Eh
Zero-point correction 0.174077 Eh
Thermal correction to Energy 0.184484 Eh
Thermal correction to Enthalpy 0.185429 Eh
Thermal correction to Gibbs Free Energy 0.137886 Eh
Sum of electronic and zero-point Energies -536.641490 Eh
Sum of electronic and thermal Energies -536.631083 Eh
Sum of electronic and thermal Enthalpies -536.630139 Eh
Sum of electronic and thermal Free Energies -536.677681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1533 4.2213 0.0002 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8047 -64.8330 -71.1555 3.5226 -0.0015 0.0010

Report data Creative Commons License
This HTML file Creative Commons License