GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_3 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320486
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C44H28N2
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: -1801.21336002 Eh

Energy Value Units
HF -1801.21336 Eh

Spin

S^2

S**2 before annihilation = 2.1451

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.0561 0.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7165 -233.1216 -263.7004 -21.0032 0.6606 0.1099

JOB |

Energies

Energy Value Units
SCF Done: -1801.21385673 Eh

Spin

S^2

S**2 before annihilation = 2.1498

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0006 0.0634 0.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4155 -233.2327 -263.7251 -21.2205 0.7238 0.1108

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