GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320498
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 3

JOB |

Energies

Energy Value Units
SCF Done: -1647.73179723 Eh

Energy Value Units
HF -1647.7317972 Eh

Spin

S^2

S**2 before annihilation = 2.1497

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 0.0655 0.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0638 -214.3859 -239.5997 -17.1896 0.6332 0.0871

JOB |

Energies

Energy Value Units
SCF Done: -1647.73222978 Eh

Spin

S^2

S**2 before annihilation = 2.1546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0004 0.0581 0.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1448 -214.4738 -239.5020 -17.1329 0.5777 0.0886

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