GENERAL INFO

Title: 000114789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -40.4429311910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2295 -8.2296 -8.2296 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.4429340089 Eh
Zero-point correction 0.044332 Eh
Thermal correction to Energy 0.047201 Eh
Thermal correction to Enthalpy 0.048146 Eh
Thermal correction to Gibbs Free Energy 0.024639 Eh
Sum of electronic and zero-point Energies -40.398602 Eh
Sum of electronic and thermal Energies -40.395733 Eh
Sum of electronic and thermal Enthalpies -40.394788 Eh
Sum of electronic and thermal Free Energies -40.418295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2295 -8.2296 -8.2297 0.0000 0.0000 0.0000

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