GENERAL INFO

Title: 000046661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -702.216977578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1478 -3.3228 0.0000 6.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9442 -80.9286 -103.4301 11.2009 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -702.216973365 Eh
Zero-point correction 0.193847 Eh
Thermal correction to Energy 0.206787 Eh
Thermal correction to Enthalpy 0.207732 Eh
Thermal correction to Gibbs Free Energy 0.154503 Eh
Sum of electronic and zero-point Energies -702.023127 Eh
Sum of electronic and thermal Energies -702.010186 Eh
Sum of electronic and thermal Enthalpies -702.009242 Eh
Sum of electronic and thermal Free Energies -702.062471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1876 3.2602 0.0000 6.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1322 -81.5066 -103.4299 11.2361 -0.0003 -0.0003

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