GENERAL INFO

Title: /124 124_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476699
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BNO2
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: -583.836413075 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4054 0.3080 -0.9172 4.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6979 -78.7756 -88.8034 -6.5262 -8.8231 -1.6857

JOB |

Energies

Energy Value Units
SCF Done: -583.836413075 Eh
Zero-point correction 0.282321 Eh
Thermal correction to Energy 0.296798 Eh
Thermal correction to Enthalpy 0.297742 Eh
Thermal correction to Gibbs Free Energy 0.240060 Eh
Sum of electronic and zero-point Energies -583.554092 Eh
Sum of electronic and thermal Energies -583.539615 Eh
Sum of electronic and thermal Enthalpies -583.538671 Eh
Sum of electronic and thermal Free Energies -583.596353 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4054 0.3080 -0.9172 4.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6979 -78.7756 -88.8034 -6.5262 -8.8231 -1.6857

JOB |

Energies

Energy Value Units
SCF Done: -584.478853254 Eh

Energy Value Units
HF -584.4788533 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5075 0.3259 -0.6619 4.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3707 -79.3525 -89.2893 -6.4650 -9.1516 -1.7756

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