GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_0 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320536
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C34H24
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: -1308.61225184 Eh

Energy Value Units
HF -1308.6122518 Eh

Spin

S^2

S**2 before annihilation = 2.2494

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 -0.0545 -0.0011 0.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3187 -168.5857 -205.7355 -1.0978 0.4373 0.2051

JOB |

Energies

Energy Value Units
SCF Done: -1308.68215247 Eh

Spin

S^2

S**2 before annihilation = 2.1379

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0001 -0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8167 -177.1380 -192.6571 0.0023 -0.0137 0.0751

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