GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p41_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323174
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: -537.913214733 Eh

Spin

S^2

S**2 before annihilation = 3.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 1.1269 -0.0000 1.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2980 -56.2174 -80.1338 2.5337 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.913214733 Eh
Zero-point correction 0.168734 Eh
Thermal correction to Energy 0.178207 Eh
Thermal correction to Enthalpy 0.179151 Eh
Thermal correction to Gibbs Free Energy 0.132569 Eh
Sum of electronic and zero-point Energies -537.744481 Eh
Sum of electronic and thermal Energies -537.735007 Eh
Sum of electronic and thermal Enthalpies -537.734063 Eh
Sum of electronic and thermal Free Energies -537.780646 Eh

Spin

S^2

S**2 before annihilation = 3.7769

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 1.1269 -0.0000 1.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2980 -56.2175 -80.1338 2.5337 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.057036667 Eh

Energy Value Units
HF -538.0570367 Eh

Spin

S^2

S**2 before annihilation = 3.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8839 1.1857 -0.0000 1.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0539 -57.2459 -81.7321 2.6840 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License