GENERAL INFO

Title: /140 140_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477042
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H14BOS
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: -696.673060687 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6786 4.2955 -2.1237 6.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7662 -59.6797 -61.1796 -3.8925 2.7661 3.6701

JOB |

Energies

Energy Value Units
SCF Done: -696.673060687 Eh
Zero-point correction 0.182319 Eh
Thermal correction to Energy 0.196367 Eh
Thermal correction to Enthalpy 0.197311 Eh
Thermal correction to Gibbs Free Energy 0.138807 Eh
Sum of electronic and zero-point Energies -696.490742 Eh
Sum of electronic and thermal Energies -696.476694 Eh
Sum of electronic and thermal Enthalpies -696.475749 Eh
Sum of electronic and thermal Free Energies -696.534254 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6786 4.2955 -2.1237 6.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7662 -59.6797 -61.1796 -3.8925 2.7661 3.6701

JOB |

Energies

Energy Value Units
SCF Done: -697.154384685 Eh

Energy Value Units
HF -697.1543847 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5024 4.1220 -1.9801 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8062 -59.8379 -61.5771 -3.6414 2.5391 3.4502

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