GENERAL INFO

Title: /128 128_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476785
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: -549.825341249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9642 -2.4313 -0.2730 7.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6538 -58.7540 -66.7709 1.4221 1.3233 -3.0919

JOB |

Energies

Energy Value Units
SCF Done: -549.825341249 Eh
Zero-point correction 0.097868 Eh
Thermal correction to Energy 0.104586 Eh
Thermal correction to Enthalpy 0.105530 Eh
Thermal correction to Gibbs Free Energy 0.064384 Eh
Sum of electronic and zero-point Energies -549.727473 Eh
Sum of electronic and thermal Energies -549.720755 Eh
Sum of electronic and thermal Enthalpies -549.719811 Eh
Sum of electronic and thermal Free Energies -549.760958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9642 -2.4313 -0.2730 7.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6538 -58.7540 -66.7709 1.4221 1.3233 -3.0919

JOB |

Energies

Energy Value Units
SCF Done: -550.108191417 Eh

Energy Value Units
HF -550.1081914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8532 -2.2293 -0.2752 7.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6757 -59.0240 -67.2284 1.5742 1.4361 -3.0980

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