GENERAL INFO

Title: /127 127_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476763
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H6BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -549.846036677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0255 -0.0975 -2.5005 10.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2466 -58.6186 -65.6219 2.2232 6.8288 4.1303

JOB |

Energies

Energy Value Units
SCF Done: -549.846036677 Eh
Zero-point correction 0.098138 Eh
Thermal correction to Energy 0.104900 Eh
Thermal correction to Enthalpy 0.105844 Eh
Thermal correction to Gibbs Free Energy 0.064280 Eh
Sum of electronic and zero-point Energies -549.747898 Eh
Sum of electronic and thermal Energies -549.741137 Eh
Sum of electronic and thermal Enthalpies -549.740193 Eh
Sum of electronic and thermal Free Energies -549.781757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0255 -0.0975 -2.5005 10.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2466 -58.6186 -65.6219 2.2232 6.8288 4.1303

JOB |

Energies

Energy Value Units
SCF Done: -550.128713557 Eh

Energy Value Units
HF -550.1287136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8541 -0.1386 -2.3212 10.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0753 -59.0183 -66.1458 1.9988 7.0762 4.1141

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