GENERAL INFO

Title: /68 68_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475454
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C41H58BFIN2
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: -2127.59206354 Eh

Spin

S^2

S**2 before annihilation = 0.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 1.3707 -0.1055 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7814 -291.7624 -294.0240 6.9364 -3.7142 1.8778

JOB |

Energies

Energy Value Units
SCF Done: -2127.59206354 Eh
Zero-point correction 0.913592 Eh
Thermal correction to Energy 0.963073 Eh
Thermal correction to Enthalpy 0.964017 Eh
Thermal correction to Gibbs Free Energy 0.831534 Eh
Sum of electronic and zero-point Energies -2126.678471 Eh
Sum of electronic and thermal Energies -2126.628991 Eh
Sum of electronic and thermal Enthalpies -2126.628047 Eh
Sum of electronic and thermal Free Energies -2126.760529 Eh

Spin

S^2

S**2 before annihilation = 0.7816

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 1.3707 -0.1055 1.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7813 -291.7624 -294.0240 6.9364 -3.7142 1.8778

JOB |

Energies

Energy Value Units
SCF Done: -2129.54356735 Eh

Energy Value Units
HF -2129.5435674 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1995 1.5065 -0.0270 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.1322 -294.1118 -295.7055 7.3913 -3.8437 2.0647

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