GENERAL INFO

Title: /47 47_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474946
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN2
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: -1090.53642932 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1729 -0.5502 -1.1321 3.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1360 -151.0216 -135.2171 11.0763 -1.3554 1.9223

JOB |

Energies

Energy Value Units
SCF Done: -1090.53642932 Eh
Zero-point correction 0.326616 Eh
Thermal correction to Energy 0.347323 Eh
Thermal correction to Enthalpy 0.348267 Eh
Thermal correction to Gibbs Free Energy 0.272904 Eh
Sum of electronic and zero-point Energies -1090.209813 Eh
Sum of electronic and thermal Energies -1090.189106 Eh
Sum of electronic and thermal Enthalpies -1090.188162 Eh
Sum of electronic and thermal Free Energies -1090.263525 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1729 -0.5502 -1.1321 3.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1361 -151.0216 -135.2171 11.0763 -1.3554 1.9223

JOB |

Energies

Energy Value Units
SCF Done: -1091.38735256 Eh

Energy Value Units
HF -1091.3873526 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 -0.6150 -1.0914 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3853 -152.2894 -136.1803 11.1758 -1.4546 1.5401

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