GENERAL INFO

Title: /134 134_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476923
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BIN
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: -611.156959496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6587 -0.0007 -2.9323 7.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2503 -70.3030 -78.7434 0.0002 2.0193 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -611.156959496 Eh
Zero-point correction 0.145178 Eh
Thermal correction to Energy 0.153994 Eh
Thermal correction to Enthalpy 0.154938 Eh
Thermal correction to Gibbs Free Energy 0.108055 Eh
Sum of electronic and zero-point Energies -611.011782 Eh
Sum of electronic and thermal Energies -611.002965 Eh
Sum of electronic and thermal Enthalpies -611.002021 Eh
Sum of electronic and thermal Free Energies -611.048904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6587 -0.0007 -2.9323 7.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2503 -70.3030 -78.7434 0.0002 2.0193 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -611.502403498 Eh

Energy Value Units
HF -611.5024035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5123 -0.0006 -2.6561 7.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6007 -70.6516 -79.3350 0.0002 1.7805 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License