GENERAL INFO

Title: 000013888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9680
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: -536.821296035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.1798 0.0011 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3192 -67.1101 -71.3154 -0.0004 0.0012 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -536.821296035 Eh
Zero-point correction 0.171481 Eh
Thermal correction to Energy 0.183095 Eh
Thermal correction to Enthalpy 0.184040 Eh
Thermal correction to Gibbs Free Energy 0.133321 Eh
Sum of electronic and zero-point Energies -536.649815 Eh
Sum of electronic and thermal Energies -536.638201 Eh
Sum of electronic and thermal Enthalpies -536.637256 Eh
Sum of electronic and thermal Free Energies -536.687975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.1798 -0.0011 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3192 -67.6297 -71.3154 0.0000 0.0012 0.0015

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