GENERAL INFO

Title: /anthracene-TTF dicat_An-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521689
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C22H10N2O2S4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2694.68669247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9019 -1.0778 -1.5986 10.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9348 -146.1897 -182.1921 -8.3268 -10.6306 3.0532

JOB |

Energies

Energy Value Units
SCF Done: -2694.68669247 Eh
Zero-point correction 0.267408 Eh
Thermal correction to Energy 0.293089 Eh
Thermal correction to Enthalpy 0.294033 Eh
Thermal correction to Gibbs Free Energy 0.209166 Eh
Sum of electronic and zero-point Energies -2694.419285 Eh
Sum of electronic and thermal Energies -2694.393603 Eh
Sum of electronic and thermal Enthalpies -2694.392659 Eh
Sum of electronic and thermal Free Energies -2694.477527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9020 -1.0778 -1.5986 10.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9348 -146.1897 -182.1921 -8.3268 -10.6306 3.0532

JOB |

Energies

Energy Value Units
SCF Done: -2696.44748340 Eh

Energy Value Units
HF -2696.4474834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1271 -1.0040 -1.5071 10.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6270 -144.0400 -179.7266 -7.8204 -10.1368 2.9533

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