GENERAL INFO

Title: /94 94_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476055
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN
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: -354.961221886 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0824 0.0045 0.5609 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4571 -55.6592 -56.3257 0.0117 1.9808 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -354.961221886 Eh
Zero-point correction 0.219131 Eh
Thermal correction to Energy 0.227329 Eh
Thermal correction to Enthalpy 0.228273 Eh
Thermal correction to Gibbs Free Energy 0.186153 Eh
Sum of electronic and zero-point Energies -354.742091 Eh
Sum of electronic and thermal Energies -354.733893 Eh
Sum of electronic and thermal Enthalpies -354.732949 Eh
Sum of electronic and thermal Free Energies -354.775069 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0824 0.0045 0.5609 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4571 -55.6592 -56.3257 0.0117 1.9808 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -355.338479670 Eh

Energy Value Units
HF -355.3384797 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0546 0.0031 0.5987 6.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3155 -55.9282 -56.7408 0.0093 2.0991 0.0150

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