GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p913_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322722
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: -554.147580511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1086 0.0003 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1476 -77.3914 -82.2634 -0.0001 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -554.147580511 Eh
Zero-point correction 0.154098 Eh
Thermal correction to Energy 0.163761 Eh
Thermal correction to Enthalpy 0.164706 Eh
Thermal correction to Gibbs Free Energy 0.118992 Eh
Sum of electronic and zero-point Energies -553.993482 Eh
Sum of electronic and thermal Energies -553.983819 Eh
Sum of electronic and thermal Enthalpies -553.982875 Eh
Sum of electronic and thermal Free Energies -554.028588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1086 0.0003 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1477 -77.3914 -82.2634 -0.0001 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -554.311785985 Eh

Energy Value Units
HF -554.311786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4592 0.0003 1.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6403 -80.6256 -85.0845 -0.0001 -0.0004 -0.0010

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