GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320540
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C38H26
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: -1462.15464357 Eh

Energy Value Units
HF -1462.1546436 Eh

Spin

S^2

S**2 before annihilation = 2.1657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6393 -195.2591 -209.3796 0.0014 0.0328 0.0747

JOB |

Energies

Energy Value Units
SCF Done: -1462.17114004 Eh

Spin

S^2

S**2 before annihilation = 2.1664

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0003 -0.0003 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6656 -195.3181 -216.6479 0.0016 0.0650 0.1124

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