GENERAL INFO

Title: 000188460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117797
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: -536.797008776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 -1.9189 -1.3822 2.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5800 -67.2049 -71.3434 -0.7531 -5.5843 -1.0574

JOB |

Energies

Energy Value Units
SCF Done: -536.797051177 Eh
Zero-point correction 0.174606 Eh
Thermal correction to Energy 0.184455 Eh
Thermal correction to Enthalpy 0.185399 Eh
Thermal correction to Gibbs Free Energy 0.139801 Eh
Sum of electronic and zero-point Energies -536.622445 Eh
Sum of electronic and thermal Energies -536.612597 Eh
Sum of electronic and thermal Enthalpies -536.611652 Eh
Sum of electronic and thermal Free Energies -536.657250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 1.8807 1.4024 2.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0571 -66.5572 -72.0611 0.8220 5.2013 -0.2069

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