GENERAL INFO

Title: 000140409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 1
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: -305.759786419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9190 -1.0106 0.0001 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2202 -38.4391 -43.4274 -0.9262 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -305.759784788 Eh
Zero-point correction 0.076991 Eh
Thermal correction to Energy 0.082810 Eh
Thermal correction to Enthalpy 0.083754 Eh
Thermal correction to Gibbs Free Energy 0.047545 Eh
Sum of electronic and zero-point Energies -305.682794 Eh
Sum of electronic and thermal Energies -305.676975 Eh
Sum of electronic and thermal Enthalpies -305.676030 Eh
Sum of electronic and thermal Free Energies -305.712239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9037 1.0243 0.0001 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2914 -38.4312 -43.4274 -0.8126 -0.0004 0.0002

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