GENERAL INFO

Title: 000139338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4
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: -192.527349193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 -0.0009 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4759 -30.2848 -30.2898 0.0018 -0.0093 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -192.527350948 Eh
Zero-point correction 0.063282 Eh
Thermal correction to Energy 0.069107 Eh
Thermal correction to Enthalpy 0.070052 Eh
Thermal correction to Gibbs Free Energy 0.035466 Eh
Sum of electronic and zero-point Energies -192.464069 Eh
Sum of electronic and thermal Energies -192.458243 Eh
Sum of electronic and thermal Enthalpies -192.457299 Eh
Sum of electronic and thermal Free Energies -192.491885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 0.0008 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4763 -30.2847 -30.2899 0.0009 -0.0003 0.0000

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