GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_2 q2_p2_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323235
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.142001286 Eh

Spin

S^2

S**2 before annihilation = 3.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.8399 0.0001 0.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
24.2980 -43.3133 -77.3188 2.1384 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -538.142001286 Eh
Zero-point correction 0.178614 Eh
Thermal correction to Energy 0.188655 Eh
Thermal correction to Enthalpy 0.189599 Eh
Thermal correction to Gibbs Free Energy 0.141984 Eh
Sum of electronic and zero-point Energies -537.963387 Eh
Sum of electronic and thermal Energies -537.953346 Eh
Sum of electronic and thermal Enthalpies -537.952402 Eh
Sum of electronic and thermal Free Energies -538.000017 Eh

Spin

S^2

S**2 before annihilation = 3.7839

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.8399 0.0001 0.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
24.2980 -43.3133 -77.3188 2.1384 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -538.279439326 Eh

Energy Value Units
HF -538.2794393 Eh

Spin

S^2

S**2 before annihilation = 3.7838

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 0.8507 0.0001 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
24.6083 -43.7159 -78.0855 2.1637 0.0006 0.0003

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