GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_1 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320494
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C36H24N2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1494.22794173 Eh

Energy Value Units
HF -1494.2279417 Eh

Spin

S^2

S**2 before annihilation = 2.1630

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0006 0.0917 0.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2273 -198.3985 -212.5000 -14.0297 0.7506 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1494.25070930 Eh

Spin

S^2

S**2 before annihilation = 2.1545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0001 0.0517 0.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5813 -195.8523 -215.3948 -13.3618 0.4242 0.0734

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