GENERAL INFO

Title: 000230454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.627005106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5985 7.2115 0.1793 8.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2063 -129.0934 -100.5807 -6.5801 6.6503 -2.9648

JOB |

Energies

Energy Value Units
SCF Done: -764.627005577 Eh
Zero-point correction 0.257120 Eh
Thermal correction to Energy 0.273672 Eh
Thermal correction to Enthalpy 0.274617 Eh
Thermal correction to Gibbs Free Energy 0.210819 Eh
Sum of electronic and zero-point Energies -764.369886 Eh
Sum of electronic and thermal Energies -764.353333 Eh
Sum of electronic and thermal Enthalpies -764.352389 Eh
Sum of electronic and thermal Free Energies -764.416187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2236 -6.8662 0.0167 8.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6705 -127.9677 -103.4849 9.3271 -8.3584 -3.8731

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