GENERAL INFO

Title: beh2_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321995
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: H2Be
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 D*H NOp 8

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.012227 Eh
Thermal correction to Energy 0.014903 Eh
Thermal correction to Enthalpy 0.015848 Eh
Thermal correction to Gibbs Free Energy -0.004207 Eh
Sum of electronic and zero-point Energies -15.891463 Eh
Sum of electronic and thermal Energies -15.888787 Eh
Sum of electronic and thermal Enthalpies -15.887843 Eh
Sum of electronic and thermal Free Energies -15.907897 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
-6.7317 -6.7317 -12.5048 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -15.9036905 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
-6.7317 -6.7317 -12.5048 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -15.9036905 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
-6.7317 -6.7317 -12.5048 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -15.9036905 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
-6.7317 -6.7317 -12.5048 0.0000 0.0000 0.0000

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