GENERAL INFO

Title: 000154224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -818.791713622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7847 -3.2198 0.0013 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3890 -128.9208 -112.9478 -2.6455 -0.0015 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -818.791714416 Eh
Zero-point correction 0.257042 Eh
Thermal correction to Energy 0.271481 Eh
Thermal correction to Enthalpy 0.272425 Eh
Thermal correction to Gibbs Free Energy 0.215680 Eh
Sum of electronic and zero-point Energies -818.534673 Eh
Sum of electronic and thermal Energies -818.520233 Eh
Sum of electronic and thermal Enthalpies -818.519289 Eh
Sum of electronic and thermal Free Energies -818.576035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7911 3.2103 0.0013 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1607 -128.9557 -112.9478 -3.0445 0.0010 -0.0077

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