GENERAL INFO

Title: /91 91_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475994
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H10BIN
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: -611.643461686 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5742 2.2239 -3.2085 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2036 -82.3065 -71.1877 -16.2697 7.5085 3.8925

JOB |

Energies

Energy Value Units
SCF Done: -611.643461686 Eh
Zero-point correction 0.150660 Eh
Thermal correction to Energy 0.161999 Eh
Thermal correction to Enthalpy 0.162943 Eh
Thermal correction to Gibbs Free Energy 0.109317 Eh
Sum of electronic and zero-point Energies -611.492802 Eh
Sum of electronic and thermal Energies -611.481463 Eh
Sum of electronic and thermal Enthalpies -611.480518 Eh
Sum of electronic and thermal Free Energies -611.534145 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5742 2.2239 -3.2085 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2036 -82.3065 -71.1877 -16.2697 7.5085 3.8925

JOB |

Energies

Energy Value Units
SCF Done: -611.995865666 Eh

Energy Value Units
HF -611.9958657 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3805 2.3169 -2.9934 4.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3532 -82.7905 -71.8011 -15.8829 7.0199 3.5150

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