GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_0 q0_p28_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323219
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: -538.167979386 Eh

Spin

S^2

S**2 before annihilation = 2.0295

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4713 0.2030 0.0000 0.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8320 -71.3240 -84.0132 4.5857 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.167979386 Eh
Zero-point correction 0.168102 Eh
Thermal correction to Energy 0.177520 Eh
Thermal correction to Enthalpy 0.178465 Eh
Thermal correction to Gibbs Free Energy 0.132369 Eh
Sum of electronic and zero-point Energies -537.999877 Eh
Sum of electronic and thermal Energies -537.990459 Eh
Sum of electronic and thermal Enthalpies -537.989515 Eh
Sum of electronic and thermal Free Energies -538.035610 Eh

Spin

S^2

S**2 before annihilation = 2.0295

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4713 0.2030 0.0000 0.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8320 -71.3240 -84.0132 4.5857 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.322387222 Eh

Energy Value Units
HF -538.3223872 Eh

Spin

S^2

S**2 before annihilation = 2.0266

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5515 0.2485 0.0000 0.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4908 -73.4276 -86.8222 5.1125 0.0001 -0.0001

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