GENERAL INFO

Title: L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215618
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: HNO
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -130.313732598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 0.9396 -0.0000 1.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7717 -11.7612 -10.2419 -1.4268 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -130.313732598 Eh
Zero-point correction 0.014529 Eh
Thermal correction to Energy 0.017366 Eh
Thermal correction to Enthalpy 0.018310 Eh
Thermal correction to Gibbs Free Energy -0.006715 Eh
Sum of electronic and zero-point Energies -130.299204 Eh
Sum of electronic and thermal Energies -130.296367 Eh
Sum of electronic and thermal Enthalpies -130.295422 Eh
Sum of electronic and thermal Free Energies -130.320447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 0.9396 0.0000 1.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7717 -11.7612 -10.2419 -1.4268 -0.0000 -0.0000

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