GENERAL INFO

Title: 000073721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1
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: -592.825780166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.6251 -1.8368 4.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9131 -92.7353 -90.3195 0.0006 -0.0005 -10.5107

JOB |

Energies

Energy Value Units
SCF Done: -592.825773772 Eh
Zero-point correction 0.183118 Eh
Thermal correction to Energy 0.194107 Eh
Thermal correction to Enthalpy 0.195051 Eh
Thermal correction to Gibbs Free Energy 0.145945 Eh
Sum of electronic and zero-point Energies -592.642656 Eh
Sum of electronic and thermal Energies -592.631667 Eh
Sum of electronic and thermal Enthalpies -592.630723 Eh
Sum of electronic and thermal Free Energies -592.679829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.5375 2.0003 4.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9127 -91.9013 -91.3527 -0.0035 0.0012 10.6749

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