GENERAL INFO

Title: 000000881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -39.4038245890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 0.0015 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1218 -3.9642 -5.0140 -0.0077 -0.4074 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -39.4038246254 Eh
Zero-point correction 0.030689 Eh
Thermal correction to Energy 0.033546 Eh
Thermal correction to Enthalpy 0.034490 Eh
Thermal correction to Gibbs Free Energy 0.011562 Eh
Sum of electronic and zero-point Energies -39.373136 Eh
Sum of electronic and thermal Energies -39.370279 Eh
Sum of electronic and thermal Enthalpies -39.369334 Eh
Sum of electronic and thermal Free Energies -39.392262 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
-3.9638 -3.9638 -5.1724 0.0000 0.0000 0.0000

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