GENERAL INFO

Title: /68 68_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475442
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C40H61BFN2O4
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: -2094.16381097 Eh

Spin

S^2

S**2 before annihilation = 0.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7003 0.3150 -1.6765 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4720 -278.9072 -286.3823 0.6220 -3.9718 -0.2429

JOB |

Energies

Energy Value Units
SCF Done: -2094.16381097 Eh
Zero-point correction 0.958922 Eh
Thermal correction to Energy 1.011856 Eh
Thermal correction to Enthalpy 1.012800 Eh
Thermal correction to Gibbs Free Energy 0.874483 Eh
Sum of electronic and zero-point Energies -2093.204889 Eh
Sum of electronic and thermal Energies -2093.151955 Eh
Sum of electronic and thermal Enthalpies -2093.151011 Eh
Sum of electronic and thermal Free Energies -2093.289328 Eh

Spin

S^2

S**2 before annihilation = 0.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7003 0.3150 -1.6765 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.4720 -278.9072 -286.3823 0.6220 -3.9718 -0.2429

JOB |

Energies

Energy Value Units
SCF Done: -2096.42473676 Eh

Energy Value Units
HF -2096.4247368 Eh

Spin

S^2

S**2 before annihilation = 0.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7179 0.4801 -1.6199 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.1476 -280.6134 -288.3658 1.1941 -3.8763 -0.3418

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