GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320532
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C46H30
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: -1769.12582680 Eh

Energy Value Units
HF -1769.1258268 Eh

Spin

S^2

S**2 before annihilation = 2.1579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0010 -0.0013 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1344 -232.2597 -264.7910 0.0020 0.3943 0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1769.12682220 Eh

Spin

S^2

S**2 before annihilation = 2.1663

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0009 0.0001 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1703 -232.5305 -264.7703 -0.0071 0.4109 0.2510

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