GENERAL INFO

Title: 000144106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77457
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: -536.723372859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 3.0428 -1.2750 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0357 -68.4000 -61.7964 -5.7415 -4.5669 -2.0011

JOB |

Energies

Energy Value Units
SCF Done: -536.723378479 Eh
Zero-point correction 0.173773 Eh
Thermal correction to Energy 0.182989 Eh
Thermal correction to Enthalpy 0.183934 Eh
Thermal correction to Gibbs Free Energy 0.140288 Eh
Sum of electronic and zero-point Energies -536.549605 Eh
Sum of electronic and thermal Energies -536.540389 Eh
Sum of electronic and thermal Enthalpies -536.539445 Eh
Sum of electronic and thermal Free Energies -536.583090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3365 -2.9326 1.2373 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1560 -67.3518 -61.9383 4.5554 4.8885 -1.5790

Report data Creative Commons License
This HTML file Creative Commons License