GENERAL INFO

Title: 000009997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2
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: -153.262159596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0091 0.0014 0.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3486 -24.5521 -24.5521 -0.0315 0.0061 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -153.262160091 Eh
Zero-point correction 0.035563 Eh
Thermal correction to Energy 0.040111 Eh
Thermal correction to Enthalpy 0.041055 Eh
Thermal correction to Gibbs Free Energy 0.014896 Eh
Sum of electronic and zero-point Energies -153.226598 Eh
Sum of electronic and thermal Energies -153.222049 Eh
Sum of electronic and thermal Enthalpies -153.221105 Eh
Sum of electronic and thermal Free Energies -153.247264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0092 0.0009 0.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5486 -24.3539 -11.5506 -0.0267 0.2159 -1.6056

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