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: -2146.03741187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8651 -2.5483 0.4315 11.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1293 -159.2312 -159.0630 0.7943 -3.7333 1.8206

JOB |

Energies

Energy Value Units
SCF Done: -2146.03740894 Eh
Zero-point correction 0.271638 Eh
Thermal correction to Energy 0.294665 Eh
Thermal correction to Enthalpy 0.295610 Eh
Thermal correction to Gibbs Free Energy 0.215848 Eh
Sum of electronic and zero-point Energies -2145.765771 Eh
Sum of electronic and thermal Energies -2145.742743 Eh
Sum of electronic and thermal Enthalpies -2145.741799 Eh
Sum of electronic and thermal Free Energies -2145.821561 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9125 2.3213 0.5136 11.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4693 -158.2339 -159.1933 -2.5063 3.9719 -1.7201

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