GENERAL INFO

Title: 000138385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72166
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: -192.528474101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5311 0.0026 0.0020 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0180 -30.4351 -30.4350 0.0021 0.0024 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.528473902 Eh
Zero-point correction 0.064512 Eh
Thermal correction to Energy 0.070378 Eh
Thermal correction to Enthalpy 0.071322 Eh
Thermal correction to Gibbs Free Energy 0.036740 Eh
Sum of electronic and zero-point Energies -192.463962 Eh
Sum of electronic and thermal Energies -192.458096 Eh
Sum of electronic and thermal Enthalpies -192.457152 Eh
Sum of electronic and thermal Free Energies -192.491733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3278 0.3058 0.6984 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9461 -29.8698 -27.5572 -2.4345 -5.4941 1.2753

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