GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_1 q1_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323176
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: -537.900371546 Eh

Spin

S^2

S**2 before annihilation = 3.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 1.2832 0.0000 1.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2567 -56.9568 -80.1998 5.2063 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.900371546 Eh
Zero-point correction 0.168800 Eh
Thermal correction to Energy 0.178287 Eh
Thermal correction to Enthalpy 0.179231 Eh
Thermal correction to Gibbs Free Energy 0.132645 Eh
Sum of electronic and zero-point Energies -537.731572 Eh
Sum of electronic and thermal Energies -537.722084 Eh
Sum of electronic and thermal Enthalpies -537.721140 Eh
Sum of electronic and thermal Free Energies -537.767726 Eh

Spin

S^2

S**2 before annihilation = 3.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 1.2832 0.0000 1.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2567 -56.9568 -80.1998 5.2063 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.043835981 Eh

Energy Value Units
HF -538.043836 Eh

Spin

S^2

S**2 before annihilation = 3.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8901 1.3272 0.0000 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9650 -57.9794 -81.7889 5.3948 0.0000 0.0000

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