GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320546
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C42H28
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1615.64892032 Eh

Energy Value Units
HF -1615.6489203 Eh

Spin

S^2

S**2 before annihilation = 1.2281

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 -0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5383 -214.5585 -240.9958 -0.0014 0.1758 0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1615.64962153 Eh

Spin

S^2

S**2 before annihilation = 1.2483

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0007 -0.0005 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4473 -214.3529 -241.0157 -0.0015 0.1695 0.1704

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