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: -1252.15809053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5954 -3.6205 -3.5408 5.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0857 -59.2913 -99.5714 -5.3104 -5.5421 -0.0500

JOB |

Energies

Energy Value Units
SCF Done: -1252.15813626 Eh
Zero-point correction 0.206383 Eh
Thermal correction to Energy 0.222981 Eh
Thermal correction to Enthalpy 0.223926 Eh
Thermal correction to Gibbs Free Energy 0.160109 Eh
Sum of electronic and zero-point Energies -1251.951753 Eh
Sum of electronic and thermal Energies -1251.935155 Eh
Sum of electronic and thermal Enthalpies -1251.934211 Eh
Sum of electronic and thermal Free Energies -1251.998027 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0474 0.1344 -3.4320 5.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0895 -74.7572 -99.6763 -4.6112 -2.5306 1.1172

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