GENERAL INFO

Title: /Anthracen/Anthracen-H/Charge_0 q0_p2_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323248
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H9
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.857081316 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3185 0.7001 0.0000 0.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2236 -72.1329 -84.8475 1.9151 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.857081316 Eh
Zero-point correction 0.181249 Eh
Thermal correction to Energy 0.190674 Eh
Thermal correction to Enthalpy 0.191618 Eh
Thermal correction to Gibbs Free Energy 0.145858 Eh
Sum of electronic and zero-point Energies -538.675832 Eh
Sum of electronic and thermal Energies -538.666408 Eh
Sum of electronic and thermal Enthalpies -538.665463 Eh
Sum of electronic and thermal Free Energies -538.711223 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3185 0.7001 0.0000 0.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2236 -72.1329 -84.8475 1.9151 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.011828784 Eh

Energy Value Units
HF -539.0118288 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3322 0.7845 0.0000 0.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2997 -74.2614 -87.6763 2.1286 0.0001 -0.0000

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