GENERAL INFO

Title: /75 75_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475624
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H27BN2
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: -797.630968481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2687 3.9094 2.9084 6.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4297 -118.9035 -126.7431 6.2982 -2.8696 -0.9375

JOB |

Energies

Energy Value Units
SCF Done: -797.630968481 Eh
Zero-point correction 0.415607 Eh
Thermal correction to Energy 0.435758 Eh
Thermal correction to Enthalpy 0.436702 Eh
Thermal correction to Gibbs Free Energy 0.368109 Eh
Sum of electronic and zero-point Energies -797.215362 Eh
Sum of electronic and thermal Energies -797.195210 Eh
Sum of electronic and thermal Enthalpies -797.194266 Eh
Sum of electronic and thermal Free Energies -797.262859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2687 3.9094 2.9084 6.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4297 -118.9035 -126.7431 6.2983 -2.8696 -0.9375

JOB |

Energies

Energy Value Units
SCF Done: -798.478614579 Eh

Energy Value Units
HF -798.4786146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2006 3.7910 2.7894 6.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3956 -119.8827 -127.3120 6.2262 -2.9122 -0.9700

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