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: -392.507491338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 -0.0724 -0.0039 0.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7145 -66.3678 -64.8296 -0.2212 0.2457 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -392.507513100 Eh
Zero-point correction 0.278002 Eh
Thermal correction to Energy 0.289531 Eh
Thermal correction to Enthalpy 0.290475 Eh
Thermal correction to Gibbs Free Energy 0.241235 Eh
Sum of electronic and zero-point Energies -392.229511 Eh
Sum of electronic and thermal Energies -392.217982 Eh
Sum of electronic and thermal Enthalpies -392.217038 Eh
Sum of electronic and thermal Free Energies -392.266278 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 -0.0713 0.0047 0.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7195 -66.3576 -64.8283 0.2119 0.2380 0.0180

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