GENERAL INFO

Title: 000285648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6IN
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: -221.890238281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8461 -2.8037 0.0644 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5057 -49.5242 -50.2024 -3.3976 0.1174 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -221.890244645 Eh
Zero-point correction 0.091471 Eh
Thermal correction to Energy 0.098722 Eh
Thermal correction to Enthalpy 0.099666 Eh
Thermal correction to Gibbs Free Energy 0.057501 Eh
Sum of electronic and zero-point Energies -221.798774 Eh
Sum of electronic and thermal Energies -221.791523 Eh
Sum of electronic and thermal Enthalpies -221.790578 Eh
Sum of electronic and thermal Free Energies -221.832743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5077 2.9998 0.0000 3.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1023 -50.1261 -50.2012 -11.2474 -0.0001 0.0001

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