GENERAL INFO

Title: 000265582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.734878352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7762 -1.8292 -0.0839 7.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4257 -64.9867 -71.3373 4.1554 0.3133 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -536.734872326 Eh
Zero-point correction 0.169552 Eh
Thermal correction to Energy 0.180973 Eh
Thermal correction to Enthalpy 0.181917 Eh
Thermal correction to Gibbs Free Energy 0.130796 Eh
Sum of electronic and zero-point Energies -536.565321 Eh
Sum of electronic and thermal Energies -536.553900 Eh
Sum of electronic and thermal Enthalpies -536.552955 Eh
Sum of electronic and thermal Free Energies -536.604076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8178 1.6700 0.0004 7.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3030 -64.9790 -71.3447 4.2620 -0.0155 -0.0001

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