GENERAL INFO

Title: 000283422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CHIN4
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: -268.738937757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8669 -2.3816 0.0007 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6026 -53.6202 -48.7707 -6.4305 0.0032 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -268.738930128 Eh
Zero-point correction 0.034563 Eh
Thermal correction to Energy 0.039478 Eh
Thermal correction to Enthalpy 0.040423 Eh
Thermal correction to Gibbs Free Energy 0.003957 Eh
Sum of electronic and zero-point Energies -268.704367 Eh
Sum of electronic and thermal Energies -268.699452 Eh
Sum of electronic and thermal Enthalpies -268.698508 Eh
Sum of electronic and thermal Free Energies -268.734973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 -2.3461 0.0007 2.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4962 -54.2281 -48.7707 -9.0217 0.0042 -0.0010

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