GENERAL INFO

Title: /102 102_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476225
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BIN2
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: -939.509603059 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 4.4313 -0.1410 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0152 -134.1415 -113.6923 -0.4091 -4.1291 3.1458

JOB |

Energies

Energy Value Units
SCF Done: -939.509603059 Eh
Zero-point correction 0.321203 Eh
Thermal correction to Energy 0.341232 Eh
Thermal correction to Enthalpy 0.342176 Eh
Thermal correction to Gibbs Free Energy 0.268976 Eh
Sum of electronic and zero-point Energies -939.188400 Eh
Sum of electronic and thermal Energies -939.168371 Eh
Sum of electronic and thermal Enthalpies -939.167427 Eh
Sum of electronic and thermal Free Energies -939.240627 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4868 4.4313 -0.1410 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0153 -134.1414 -113.6922 -0.4091 -4.1291 3.1458

JOB |

Energies

Energy Value Units
SCF Done: -940.202817840 Eh

Energy Value Units
HF -940.2028178 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 4.4434 -0.1144 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7375 -134.9936 -114.6278 -0.6419 -4.1280 3.0310

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