GENERAL INFO

Title: 000075121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49298
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: -536.797419171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 1.5162 0.0188 1.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4652 -76.7668 -64.2525 3.2652 0.0353 -0.1395

JOB |

Energies

Energy Value Units
SCF Done: -536.797437790 Eh
Zero-point correction 0.171192 Eh
Thermal correction to Energy 0.181760 Eh
Thermal correction to Enthalpy 0.182704 Eh
Thermal correction to Gibbs Free Energy 0.133974 Eh
Sum of electronic and zero-point Energies -536.626246 Eh
Sum of electronic and thermal Energies -536.615678 Eh
Sum of electronic and thermal Enthalpies -536.614734 Eh
Sum of electronic and thermal Free Energies -536.663464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 1.5114 0.1636 1.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6226 -76.4014 -64.3970 -3.4183 -0.3737 -1.3326

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