GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323180
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.911472153 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -0.0000 -0.0000 0.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4549 -59.0582 -80.1411 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.911472153 Eh
Zero-point correction 0.168772 Eh
Thermal correction to Energy 0.178237 Eh
Thermal correction to Enthalpy 0.179181 Eh
Thermal correction to Gibbs Free Energy 0.132617 Eh
Sum of electronic and zero-point Energies -537.742700 Eh
Sum of electronic and thermal Energies -537.733235 Eh
Sum of electronic and thermal Enthalpies -537.732291 Eh
Sum of electronic and thermal Free Energies -537.778855 Eh

Spin

S^2

S**2 before annihilation = 3.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -0.0000 -0.0000 0.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4548 -59.0582 -80.1411 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.055318431 Eh

Energy Value Units
HF -538.0553184 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -0.0000 -0.0000 0.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8949 -60.2836 -81.7465 -0.0000 -0.0000 0.0000

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