GENERAL INFO

Title: /91 91_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475995
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H10BIN
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.679883896 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7112 1.7466 -0.2286 6.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2581 -71.6783 -75.2948 -9.7716 -2.7084 -2.2270

JOB |

Energies

Energy Value Units
SCF Done: -611.679883896 Eh
Zero-point correction 0.152671 Eh
Thermal correction to Energy 0.163491 Eh
Thermal correction to Enthalpy 0.164435 Eh
Thermal correction to Gibbs Free Energy 0.111188 Eh
Sum of electronic and zero-point Energies -611.527212 Eh
Sum of electronic and thermal Energies -611.516393 Eh
Sum of electronic and thermal Enthalpies -611.515449 Eh
Sum of electronic and thermal Free Energies -611.568695 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7112 1.7466 -0.2286 6.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2581 -71.6783 -75.2948 -9.7716 -2.7084 -2.2270

JOB |

Energies

Energy Value Units
SCF Done: -612.029714248 Eh

Energy Value Units
HF -612.0297142 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5144 1.6925 -0.1511 6.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1432 -72.3236 -75.7788 -9.4031 -2.6200 -2.1299

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