GENERAL INFO

Title: /140 140_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477054
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BIS
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: -1032.94311727 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1793 3.0090 2.4269 5.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1255 -97.5930 -94.2799 -3.8059 -3.2060 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -1032.94311727 Eh
Zero-point correction 0.187945 Eh
Thermal correction to Energy 0.202828 Eh
Thermal correction to Enthalpy 0.203772 Eh
Thermal correction to Gibbs Free Energy 0.141182 Eh
Sum of electronic and zero-point Energies -1032.755172 Eh
Sum of electronic and thermal Energies -1032.740289 Eh
Sum of electronic and thermal Enthalpies -1032.739345 Eh
Sum of electronic and thermal Free Energies -1032.801936 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1793 3.0090 2.4269 5.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1255 -97.5930 -94.2799 -3.8059 -3.2060 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -1033.46166857 Eh

Energy Value Units
HF -1033.4616686 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1361 2.9628 2.3127 4.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5661 -97.6171 -94.7803 -3.3950 -3.1107 -1.2315

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