GENERAL INFO

Title: 000007708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -459.502032920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 0.0001 -0.5531 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0014 -51.5248 -60.7744 0.0009 -4.6681 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -459.502032913 Eh
Zero-point correction 0.139538 Eh
Thermal correction to Energy 0.148553 Eh
Thermal correction to Enthalpy 0.149497 Eh
Thermal correction to Gibbs Free Energy 0.101341 Eh
Sum of electronic and zero-point Energies -459.362494 Eh
Sum of electronic and thermal Energies -459.353480 Eh
Sum of electronic and thermal Enthalpies -459.352536 Eh
Sum of electronic and thermal Free Energies -459.400692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5045 0.0000 0.5492 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5149 -51.5248 -60.7607 -0.0006 -4.6117 -0.0001

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