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: -956.042307077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9561 -0.6791 0.3349 8.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1153 -128.0950 -160.7087 0.5937 -3.9821 4.8569

JOB |

Energies

Energy Value Units
SCF Done: -956.042237176 Eh
Zero-point correction 0.387804 Eh
Thermal correction to Energy 0.413240 Eh
Thermal correction to Enthalpy 0.414184 Eh
Thermal correction to Gibbs Free Energy 0.327795 Eh
Sum of electronic and zero-point Energies -955.654433 Eh
Sum of electronic and thermal Energies -955.628997 Eh
Sum of electronic and thermal Enthalpies -955.628053 Eh
Sum of electronic and thermal Free Energies -955.714443 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9652 0.4517 0.4668 8.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3205 -127.5558 -161.2753 -0.6526 4.1928 2.2778

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