GENERAL INFO

Title: 000002981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2
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: -648.110129377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6537 3.7073 -0.0104 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2269 -90.3770 -98.3591 -6.4130 0.0308 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -648.110130363 Eh
Zero-point correction 0.201463 Eh
Thermal correction to Energy 0.212988 Eh
Thermal correction to Enthalpy 0.213932 Eh
Thermal correction to Gibbs Free Energy 0.163157 Eh
Sum of electronic and zero-point Energies -647.908667 Eh
Sum of electronic and thermal Energies -647.897142 Eh
Sum of electronic and thermal Enthalpies -647.896198 Eh
Sum of electronic and thermal Free Energies -647.946973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 -3.7265 0.0012 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2048 -90.3409 -98.3590 6.3139 0.0107 0.0115

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