GENERAL INFO

Title: /130 130_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476834
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIP
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: -1016.03706967 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4594 0.2683 4.4970 5.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8838 -96.9441 -110.3782 0.5434 8.6800 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1016.03706967 Eh
Zero-point correction 0.225489 Eh
Thermal correction to Energy 0.242156 Eh
Thermal correction to Enthalpy 0.243101 Eh
Thermal correction to Gibbs Free Energy 0.176368 Eh
Sum of electronic and zero-point Energies -1015.811581 Eh
Sum of electronic and thermal Energies -1015.794913 Eh
Sum of electronic and thermal Enthalpies -1015.793969 Eh
Sum of electronic and thermal Free Energies -1015.860702 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4594 0.2683 4.4970 5.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8838 -96.9441 -110.3782 0.5434 8.6800 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1016.57834978 Eh

Energy Value Units
HF -1016.5783498 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 0.2628 4.4009 4.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7164 -97.2877 -110.7415 0.5386 8.5936 -0.7205

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