GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323211
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.163691082 Eh

Spin

S^2

S**2 before annihilation = 2.0361

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0520 0.1960 0.0002 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0216 -71.1755 -84.0066 -0.7982 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.163691082 Eh
Zero-point correction 0.168085 Eh
Thermal correction to Energy 0.177559 Eh
Thermal correction to Enthalpy 0.178504 Eh
Thermal correction to Gibbs Free Energy 0.132294 Eh
Sum of electronic and zero-point Energies -537.995606 Eh
Sum of electronic and thermal Energies -537.986132 Eh
Sum of electronic and thermal Enthalpies -537.985187 Eh
Sum of electronic and thermal Free Energies -538.031397 Eh

Spin

S^2

S**2 before annihilation = 2.0361

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0520 0.1960 0.0002 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0216 -71.1754 -84.0066 -0.7982 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.318112284 Eh

Energy Value Units
HF -538.3181123 Eh

Spin

S^2

S**2 before annihilation = 2.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 0.2492 0.0002 1.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7996 -73.2694 -86.8154 -0.8700 0.0009 -0.0005

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