GENERAL INFO

Title: /48 48_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474974
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H35BIN2
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: -1557.03466995 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8126 1.2742 3.8737 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6870 -211.1851 -199.6611 7.8350 -12.9883 1.8144

JOB |

Energies

Energy Value Units
SCF Done: -1557.03466995 Eh
Zero-point correction 0.576811 Eh
Thermal correction to Energy 0.611525 Eh
Thermal correction to Enthalpy 0.612470 Eh
Thermal correction to Gibbs Free Energy 0.505016 Eh
Sum of electronic and zero-point Energies -1556.457859 Eh
Sum of electronic and thermal Energies -1556.423145 Eh
Sum of electronic and thermal Enthalpies -1556.422200 Eh
Sum of electronic and thermal Free Energies -1556.529654 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8126 1.2742 3.8737 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6870 -211.1851 -199.6611 7.8350 -12.9883 1.8144

JOB |

Energies

Energy Value Units
SCF Done: -1558.37275513 Eh

Energy Value Units
HF -1558.3727551 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8239 1.4098 3.6592 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1040 -213.1906 -201.6450 8.3091 -12.5480 1.9519

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