GENERAL INFO

Title: /nonacene-TTF N_Nn-TTF-OH-CN-trans_opt_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521825
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C45H23NOS4
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: -3448.88090075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9364 -3.5610 1.2826 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6211 -319.2273 -293.6889 -21.1944 -3.1783 -33.1358

JOB |

Energies

Energy Value Units
SCF Done: -3448.88090075 Eh
Zero-point correction 0.546919 Eh
Thermal correction to Energy 0.585652 Eh
Thermal correction to Enthalpy 0.586597 Eh
Thermal correction to Gibbs Free Energy 0.473527 Eh
Sum of electronic and zero-point Energies -3448.333982 Eh
Sum of electronic and thermal Energies -3448.295248 Eh
Sum of electronic and thermal Enthalpies -3448.294304 Eh
Sum of electronic and thermal Free Energies -3448.407374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9364 -3.5610 1.2826 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6211 -319.2273 -293.6889 -21.1944 -3.1783 -33.1358

JOB |

Energies

Energy Value Units
SCF Done: -3451.39051803 Eh

Energy Value Units
HF -3451.390518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0677 -3.8498 0.9590 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0383 -322.7229 -295.2181 -22.3408 -3.3454 -33.6534

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