GENERAL INFO

Title: 000282065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191551
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: -536.803945684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 1.6069 -0.7077 2.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1784 -70.8420 -72.6542 -0.7066 -1.4036 -0.4414

JOB |

Energies

Energy Value Units
SCF Done: -536.803938944 Eh
Zero-point correction 0.173786 Eh
Thermal correction to Energy 0.184284 Eh
Thermal correction to Enthalpy 0.185228 Eh
Thermal correction to Gibbs Free Energy 0.136933 Eh
Sum of electronic and zero-point Energies -536.630153 Eh
Sum of electronic and thermal Energies -536.619655 Eh
Sum of electronic and thermal Enthalpies -536.618711 Eh
Sum of electronic and thermal Free Energies -536.667006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 1.7950 -0.0005 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1037 -70.6301 -72.8731 0.3139 -0.0066 0.0077

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