GENERAL INFO

Title: 000232840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135846
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: -536.843875832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3900 -1.1486 0.0783 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1916 -69.2889 -71.4524 1.9107 -0.0881 -0.0753

JOB |

Energies

Energy Value Units
SCF Done: -536.843851928 Eh
Zero-point correction 0.174975 Eh
Thermal correction to Energy 0.184295 Eh
Thermal correction to Enthalpy 0.185239 Eh
Thermal correction to Gibbs Free Energy 0.139957 Eh
Sum of electronic and zero-point Energies -536.668877 Eh
Sum of electronic and thermal Energies -536.659557 Eh
Sum of electronic and thermal Enthalpies -536.658613 Eh
Sum of electronic and thermal Free Energies -536.703895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2991 1.2529 -0.0001 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8927 -69.3702 -71.4528 1.0202 0.0011 0.0023

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