GENERAL INFO

Title: /36 36_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474686
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BNS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.006379281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0081 -7.9620 -0.1615 8.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5493 -115.9901 -93.7702 -9.8787 -2.5541 -4.5200

JOB |

Energies

Energy Value Units
SCF Done: -944.006379281 Eh
Zero-point correction 0.254786 Eh
Thermal correction to Energy 0.269777 Eh
Thermal correction to Enthalpy 0.270721 Eh
Thermal correction to Gibbs Free Energy 0.211895 Eh
Sum of electronic and zero-point Energies -943.751593 Eh
Sum of electronic and thermal Energies -943.736602 Eh
Sum of electronic and thermal Enthalpies -943.735658 Eh
Sum of electronic and thermal Free Energies -943.794485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0081 -7.9620 -0.1615 8.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5493 -115.9901 -93.7702 -9.8787 -2.5541 -4.5200

JOB |

Energies

Energy Value Units
SCF Done: -944.726335522 Eh

Energy Value Units
HF -944.7263355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 -7.8343 -0.1801 7.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5714 -116.1186 -93.9289 -9.7313 -2.5588 -4.6714

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