GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_P16_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323199
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: -538.167735872 Eh

Spin

S^2

S**2 before annihilation = 2.0159

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 1.1769 -0.0000 1.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1541 -71.1339 -84.0140 0.7131 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.167735872 Eh
Zero-point correction 0.168133 Eh
Thermal correction to Energy 0.177550 Eh
Thermal correction to Enthalpy 0.178495 Eh
Thermal correction to Gibbs Free Energy 0.132400 Eh
Sum of electronic and zero-point Energies -537.999603 Eh
Sum of electronic and thermal Energies -537.990185 Eh
Sum of electronic and thermal Enthalpies -537.989241 Eh
Sum of electronic and thermal Free Energies -538.035336 Eh

Spin

S^2

S**2 before annihilation = 2.0159

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 1.1769 -0.0000 1.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1541 -71.1339 -84.0140 0.7131 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.322193800 Eh

Energy Value Units
HF -538.3221938 Eh

Spin

S^2

S**2 before annihilation = 2.0152

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5417 1.2949 -0.0000 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8497 -73.2138 -86.8241 0.8095 0.0001 -0.0000

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