GENERAL INFO

Title: /anthracene-TTF N_An-TTF-OH2-CN2_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521699
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2695.27758525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3938 -1.1595 -3.6779 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0893 -192.4512 -205.7168 8.1783 -33.0633 -1.8940

JOB |

Energies

Energy Value Units
SCF Done: -2695.27758525 Eh
Zero-point correction 0.266892 Eh
Thermal correction to Energy 0.292754 Eh
Thermal correction to Enthalpy 0.293698 Eh
Thermal correction to Gibbs Free Energy 0.209553 Eh
Sum of electronic and zero-point Energies -2695.010694 Eh
Sum of electronic and thermal Energies -2694.984831 Eh
Sum of electronic and thermal Enthalpies -2694.983887 Eh
Sum of electronic and thermal Free Energies -2695.068032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3938 -1.1595 -3.6779 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0893 -192.4512 -205.7168 8.1783 -33.0633 -1.8940

JOB |

Energies

Energy Value Units
SCF Done: -2697.03164260 Eh

Energy Value Units
HF -2697.0316426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5857 -1.1016 -4.1209 8.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2061 -192.9431 -206.4882 7.8669 -34.2248 -1.8457

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