GENERAL INFO

Title: /76 76_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476178
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.47378791 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8773 0.0094 5.3857 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1207 -181.2158 -172.8508 -7.5560 -6.1836 6.7019

JOB |

Energies

Energy Value Units
SCF Done: -1252.47378791 Eh
Zero-point correction 0.529345 Eh
Thermal correction to Energy 0.558481 Eh
Thermal correction to Enthalpy 0.559425 Eh
Thermal correction to Gibbs Free Energy 0.468129 Eh
Sum of electronic and zero-point Energies -1251.944443 Eh
Sum of electronic and thermal Energies -1251.915307 Eh
Sum of electronic and thermal Enthalpies -1251.914363 Eh
Sum of electronic and thermal Free Energies -1252.005659 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8773 0.0094 5.3857 6.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1207 -181.2158 -172.8507 -7.5561 -6.1836 6.7019

JOB |

Energies

Energy Value Units
SCF Done: -1253.49856983 Eh

Energy Value Units
HF -1253.4985698 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8570 -0.1132 5.3149 6.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6631 -182.7952 -174.3618 -7.7494 -6.0184 7.0170

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