GENERAL INFO

Title: /anthracene-TTF N_An-TTF_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521703
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C20H12S4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2360.75077419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0002 2.1202 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5909 -155.5817 -159.2948 0.0003 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2360.75077419 Eh
Zero-point correction 0.259444 Eh
Thermal correction to Energy 0.279016 Eh
Thermal correction to Enthalpy 0.279961 Eh
Thermal correction to Gibbs Free Energy 0.210248 Eh
Sum of electronic and zero-point Energies -2360.491330 Eh
Sum of electronic and thermal Energies -2360.471758 Eh
Sum of electronic and thermal Enthalpies -2360.470814 Eh
Sum of electronic and thermal Free Energies -2360.540526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0002 2.1202 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5909 -155.5817 -159.2948 0.0003 -0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2362.11413176 Eh

Energy Value Units
HF -2362.1141318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0002 1.9970 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4797 -155.6548 -159.4643 0.0003 -0.0000 -0.0005

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