GENERAL INFO

Title: nh3_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321988
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: H3N
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 C1 NOp 1

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.034120 Eh
Thermal correction to Energy 0.036986 Eh
Thermal correction to Enthalpy 0.037930 Eh
Thermal correction to Gibbs Free Energy 0.015033 Eh
Sum of electronic and zero-point Energies -56.440167 Eh
Sum of electronic and thermal Energies -56.437301 Eh
Sum of electronic and thermal Enthalpies -56.436357 Eh
Sum of electronic and thermal Free Energies -56.459254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0013 1.9878 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1236 -6.1272 -8.5167 0.0000 0.0002 -0.0004

JOB |

Energies


Energy Value Units
HF -56.4742872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0013 1.9878 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1236 -6.1272 -8.5167 0.0000 0.0002 -0.0004

JOB |

Energies


Energy Value Units
HF -56.4742872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0013 1.9878 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1236 -6.1272 -8.5167 0.0000 0.0002 -0.0004

JOB |

Energies


Energy Value Units
HF -56.4742872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0013 1.9878 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1236 -6.1272 -8.5167 0.0000 0.0002 -0.0004

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