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: -1397.35288465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1040 -1.0266 -0.7354 10.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1410 -144.2920 -146.2069 7.2209 -7.2527 2.9529

JOB |

Energies

Energy Value Units
SCF Done: -1397.35284755 Eh
Zero-point correction 0.369864 Eh
Thermal correction to Energy 0.391279 Eh
Thermal correction to Enthalpy 0.392223 Eh
Thermal correction to Gibbs Free Energy 0.317632 Eh
Sum of electronic and zero-point Energies -1396.982983 Eh
Sum of electronic and thermal Energies -1396.961568 Eh
Sum of electronic and thermal Enthalpies -1396.960624 Eh
Sum of electronic and thermal Free Energies -1397.035215 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1273 0.9784 -0.4109 10.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2585 -143.9142 -146.1766 4.5927 10.0922 -2.7010

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