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: -734.507148626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 0.0493 0.0791 0.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4327 -98.6149 -103.5412 3.5727 -0.3227 -3.5582

JOB |

Energies

Energy Value Units
SCF Done: -734.507100587 Eh
Zero-point correction 0.350482 Eh
Thermal correction to Energy 0.368840 Eh
Thermal correction to Enthalpy 0.369784 Eh
Thermal correction to Gibbs Free Energy 0.303614 Eh
Sum of electronic and zero-point Energies -734.156618 Eh
Sum of electronic and thermal Energies -734.138261 Eh
Sum of electronic and thermal Enthalpies -734.137316 Eh
Sum of electronic and thermal Free Energies -734.203487 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 -0.0213 0.0988 0.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9128 -98.9251 -103.7475 2.6159 -0.6631 3.2149

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