GENERAL INFO

Title: /39 39_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474755
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: -611.164183770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0649 0.2764 -1.1917 8.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1309 -67.2725 -79.6863 2.0074 2.4655 -0.7694

JOB |

Energies

Energy Value Units
SCF Done: -611.164183770 Eh
Zero-point correction 0.143483 Eh
Thermal correction to Energy 0.152204 Eh
Thermal correction to Enthalpy 0.153148 Eh
Thermal correction to Gibbs Free Energy 0.107752 Eh
Sum of electronic and zero-point Energies -611.020701 Eh
Sum of electronic and thermal Energies -611.011980 Eh
Sum of electronic and thermal Enthalpies -611.011036 Eh
Sum of electronic and thermal Free Energies -611.056432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0649 0.2764 -1.1917 8.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1309 -67.2725 -79.6863 2.0074 2.4655 -0.7694

JOB |

Energies

Energy Value Units
SCF Done: -611.508266382 Eh

Energy Value Units
HF -611.5082664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9902 0.2906 -1.0515 8.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6121 -67.6121 -80.0942 2.0025 2.9147 -0.8458

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