GENERAL INFO

Title: /36 36_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474692
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20BINS
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: -1472.56192702 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0752 8.1101 0.4112 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7713 -161.6556 -148.8467 -7.7566 -4.8303 5.0108

JOB |

Energies

Energy Value Units
SCF Done: -1472.56192702 Eh
Zero-point correction 0.337364 Eh
Thermal correction to Energy 0.359921 Eh
Thermal correction to Enthalpy 0.360865 Eh
Thermal correction to Gibbs Free Energy 0.279086 Eh
Sum of electronic and zero-point Energies -1472.224563 Eh
Sum of electronic and thermal Energies -1472.202006 Eh
Sum of electronic and thermal Enthalpies -1472.201062 Eh
Sum of electronic and thermal Free Energies -1472.282841 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0752 8.1101 0.4112 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7713 -161.6556 -148.8467 -7.7566 -4.8303 5.0108

JOB |

Energies

Energy Value Units
SCF Done: -1473.53227008 Eh

Energy Value Units
HF -1473.5322701 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9948 8.0207 0.4842 9.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4772 -162.2627 -148.9696 -8.1836 -5.0908 4.6871

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