GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p89_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323013
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.244983186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 0.4105 0.0000 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6480 -74.2013 -82.0539 5.1646 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.244983186 Eh
Zero-point correction 0.157164 Eh
Thermal correction to Energy 0.166562 Eh
Thermal correction to Enthalpy 0.167506 Eh
Thermal correction to Gibbs Free Energy 0.122500 Eh
Sum of electronic and zero-point Energies -554.087820 Eh
Sum of electronic and thermal Energies -554.078421 Eh
Sum of electronic and thermal Enthalpies -554.077477 Eh
Sum of electronic and thermal Free Energies -554.122484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 0.4106 0.0000 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6480 -74.2013 -82.0539 5.1647 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.410144886 Eh

Energy Value Units
HF -554.4101449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 0.2945 0.0000 1.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1250 -76.6662 -84.7727 6.0228 -0.0002 0.0002

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