GENERAL INFO

Title: 000062267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 3
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: -686.879024323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4271 -4.2528 -0.0001 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3206 -78.3871 -88.4858 17.4727 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -686.879014213 Eh
Zero-point correction 0.167543 Eh
Thermal correction to Energy 0.179030 Eh
Thermal correction to Enthalpy 0.179974 Eh
Thermal correction to Gibbs Free Energy 0.130252 Eh
Sum of electronic and zero-point Energies -686.711471 Eh
Sum of electronic and thermal Energies -686.699984 Eh
Sum of electronic and thermal Enthalpies -686.699040 Eh
Sum of electronic and thermal Free Energies -686.748762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4675 4.2295 -0.0001 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6206 -78.3078 -88.4857 17.4023 -0.0002 0.0009

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