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: -751.485881266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -2.2486 3.3999 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7244 -106.0588 -104.8323 5.8579 -7.4377 6.4554

JOB |

Energies

Energy Value Units
SCF Done: -751.485811027 Eh
Zero-point correction 0.345197 Eh
Thermal correction to Energy 0.364876 Eh
Thermal correction to Enthalpy 0.365820 Eh
Thermal correction to Gibbs Free Energy 0.291119 Eh
Sum of electronic and zero-point Energies -751.140614 Eh
Sum of electronic and thermal Energies -751.120935 Eh
Sum of electronic and thermal Enthalpies -751.119991 Eh
Sum of electronic and thermal Free Energies -751.194692 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 1.4740 -3.7850 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6803 -103.0167 -108.2334 -4.7000 9.4354 5.9344

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