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: -902.275244044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 -1.0395 -0.4843 1.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2307 -127.9976 -121.6643 6.6318 -6.7766 4.4990

JOB |

Energies

Energy Value Units
SCF Done: -902.275264691 Eh
Zero-point correction 0.333363 Eh
Thermal correction to Energy 0.352313 Eh
Thermal correction to Enthalpy 0.353257 Eh
Thermal correction to Gibbs Free Energy 0.285070 Eh
Sum of electronic and zero-point Energies -901.941902 Eh
Sum of electronic and thermal Energies -901.922952 Eh
Sum of electronic and thermal Enthalpies -901.922008 Eh
Sum of electronic and thermal Free Energies -901.990194 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 1.0643 -0.4252 1.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9744 -127.5163 -122.3278 6.1063 7.0669 -4.9814

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