GENERAL INFO

Title: 000102803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.698501938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 2.6182 -0.2362 3.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8415 -54.5560 -59.6308 3.6093 0.3523 -0.5536

JOB |

Energies

Energy Value Units
SCF Done: -460.698490630 Eh
Zero-point correction 0.161120 Eh
Thermal correction to Energy 0.170919 Eh
Thermal correction to Enthalpy 0.171863 Eh
Thermal correction to Gibbs Free Energy 0.126063 Eh
Sum of electronic and zero-point Energies -460.537371 Eh
Sum of electronic and thermal Energies -460.527572 Eh
Sum of electronic and thermal Enthalpies -460.526628 Eh
Sum of electronic and thermal Free Energies -460.572427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4967 2.5441 -0.5456 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4785 -54.7293 -59.5133 -3.6747 1.5078 -0.9644

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