GENERAL INFO

Title: /123 123_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476691
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H38BIN
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: -1428.04042681 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 -6.5380 4.2460 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5811 -191.0539 -208.9720 1.2195 -3.6439 -0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1428.04042681 Eh
Zero-point correction 0.593969 Eh
Thermal correction to Energy 0.627196 Eh
Thermal correction to Enthalpy 0.628140 Eh
Thermal correction to Gibbs Free Energy 0.527135 Eh
Sum of electronic and zero-point Energies -1427.446458 Eh
Sum of electronic and thermal Energies -1427.413231 Eh
Sum of electronic and thermal Enthalpies -1427.412287 Eh
Sum of electronic and thermal Free Energies -1427.513292 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 -6.5380 4.2460 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5811 -191.0539 -208.9719 1.2195 -3.6440 -0.6911

JOB |

Energies

Energy Value Units
SCF Done: -1429.23930074 Eh

Energy Value Units
HF -1429.2393007 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3164 -6.2852 4.2352 7.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9336 -192.0404 -210.9433 1.0575 -3.6899 -0.8107

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