GENERAL INFO

Title: /94 94_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476053
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.149656076 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -2.5764 3.7645 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3878 -118.5172 -122.3641 -10.8724 8.8218 9.3610

JOB |

Energies

Energy Value Units
SCF Done: -884.149656076 Eh
Zero-point correction 0.311142 Eh
Thermal correction to Energy 0.327132 Eh
Thermal correction to Enthalpy 0.328076 Eh
Thermal correction to Gibbs Free Energy 0.264030 Eh
Sum of electronic and zero-point Energies -883.838514 Eh
Sum of electronic and thermal Energies -883.822524 Eh
Sum of electronic and thermal Enthalpies -883.821580 Eh
Sum of electronic and thermal Free Energies -883.885626 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -2.5764 3.7645 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3878 -118.5172 -122.3641 -10.8724 8.8218 9.3609

JOB |

Energies

Energy Value Units
SCF Done: -884.782261882 Eh

Energy Value Units
HF -884.7822619 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -2.4408 3.7431 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1815 -119.0759 -122.6473 -11.1008 8.7257 9.1059

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