GENERAL INFO

Title: 000142401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76419
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: -305.652582031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.2931 -0.0039 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9195 -45.3435 -38.1116 0.0104 2.3373 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -305.652579973 Eh
Zero-point correction 0.072907 Eh
Thermal correction to Energy 0.080043 Eh
Thermal correction to Enthalpy 0.080987 Eh
Thermal correction to Gibbs Free Energy 0.041910 Eh
Sum of electronic and zero-point Energies -305.579673 Eh
Sum of electronic and thermal Energies -305.572537 Eh
Sum of electronic and thermal Enthalpies -305.571593 Eh
Sum of electronic and thermal Free Energies -305.610670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.2931 -0.0005 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8488 -45.1879 -38.1824 0.0025 2.1763 0.0014

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