GENERAL INFO

Title: 000209853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122669
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: -536.829223254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0117 4.6857 -0.3501 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0258 -65.8516 -71.5260 2.4069 -0.4818 -0.6047

JOB |

Energies

Energy Value Units
SCF Done: -536.829226274 Eh
Zero-point correction 0.173756 Eh
Thermal correction to Energy 0.184173 Eh
Thermal correction to Enthalpy 0.185117 Eh
Thermal correction to Gibbs Free Energy 0.137762 Eh
Sum of electronic and zero-point Energies -536.655471 Eh
Sum of electronic and thermal Energies -536.645054 Eh
Sum of electronic and thermal Enthalpies -536.644110 Eh
Sum of electronic and thermal Free Energies -536.691465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9700 -4.7104 -0.2358 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8481 -66.3603 -71.5092 2.3843 0.3832 0.6829

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