GENERAL INFO

Title: 000248578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -630.909595442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5435 1.2848 -0.0003 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6489 -75.4084 -97.9008 6.7375 0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -630.909597795 Eh
Zero-point correction 0.191680 Eh
Thermal correction to Energy 0.202019 Eh
Thermal correction to Enthalpy 0.202964 Eh
Thermal correction to Gibbs Free Energy 0.155754 Eh
Sum of electronic and zero-point Energies -630.717918 Eh
Sum of electronic and thermal Energies -630.707578 Eh
Sum of electronic and thermal Enthalpies -630.706634 Eh
Sum of electronic and thermal Free Energies -630.753844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5337 1.3115 0.0003 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5128 -75.5227 -97.9008 -6.8764 0.0006 0.0001

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