GENERAL INFO

Title: 000187825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111231
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: -536.789826700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3057 0.0083 0.9477 0.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3243 -80.3647 -66.9334 -0.3071 -0.0580 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -536.789826013 Eh
Zero-point correction 0.174201 Eh
Thermal correction to Energy 0.184325 Eh
Thermal correction to Enthalpy 0.185269 Eh
Thermal correction to Gibbs Free Energy 0.138672 Eh
Sum of electronic and zero-point Energies -536.615625 Eh
Sum of electronic and thermal Energies -536.605501 Eh
Sum of electronic and thermal Enthalpies -536.604557 Eh
Sum of electronic and thermal Free Energies -536.651154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 0.0005 0.9195 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2375 -80.3696 -66.7795 -0.0036 0.0912 0.0103

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