GENERAL INFO

Title: 000123542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3
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: -779.503694152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 -0.7697 0.4203 1.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6526 -110.1963 -114.7099 8.9672 -4.5909 -3.7295

JOB |

Energies

Energy Value Units
SCF Done: -779.503713628 Eh
Zero-point correction 0.227179 Eh
Thermal correction to Energy 0.242006 Eh
Thermal correction to Enthalpy 0.242950 Eh
Thermal correction to Gibbs Free Energy 0.183768 Eh
Sum of electronic and zero-point Energies -779.276534 Eh
Sum of electronic and thermal Energies -779.261708 Eh
Sum of electronic and thermal Enthalpies -779.260764 Eh
Sum of electronic and thermal Free Energies -779.319946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6109 -0.8668 0.0155 1.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3147 -108.2752 -116.8205 -9.6588 0.0007 0.0492

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