GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320500
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H26N2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1647.70448049 Eh

Energy Value Units
HF -1647.7044805 Eh

Spin

S^2

S**2 before annihilation = 1.2651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0011 0.1066 0.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4111 -216.9276 -236.6312 -18.8372 0.9651 0.0482

JOB |

Energies

Energy Value Units
SCF Done: -1647.72959527 Eh

Spin

S^2

S**2 before annihilation = 1.2223

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0003 0.0718 0.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0701 -214.1102 -239.4888 -17.3634 0.6941 0.0870

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