GENERAL INFO

Title: /63 63_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475346
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H51BIN2
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: -1871.22208531 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2471 1.1773 -7.3815 7.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3853 -257.2235 -277.7898 2.3034 6.6106 1.2566

JOB |

Energies

Energy Value Units
SCF Done: -1871.22208531 Eh
Zero-point correction 0.804935 Eh
Thermal correction to Energy 0.849545 Eh
Thermal correction to Enthalpy 0.850489 Eh
Thermal correction to Gibbs Free Energy 0.723917 Eh
Sum of electronic and zero-point Energies -1870.417150 Eh
Sum of electronic and thermal Energies -1870.372541 Eh
Sum of electronic and thermal Enthalpies -1870.371597 Eh
Sum of electronic and thermal Free Energies -1870.498169 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2471 1.1773 -7.3814 7.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3853 -257.2234 -277.7898 2.3034 6.6107 1.2566

JOB |

Energies

Energy Value Units
SCF Done: -1872.89001972 Eh

Energy Value Units
HF -1872.8900197 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 1.1828 -7.2126 7.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1414 -259.0088 -279.5422 2.3726 6.0635 1.5431

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