GENERAL INFO

Title: /124 124_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476700
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: -583.771497380 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 2.8619 -1.0560 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3822 -72.2761 -87.7495 -3.6932 5.4515 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -583.771497380 Eh
Zero-point correction 0.280032 Eh
Thermal correction to Energy 0.295896 Eh
Thermal correction to Enthalpy 0.296840 Eh
Thermal correction to Gibbs Free Energy 0.234612 Eh
Sum of electronic and zero-point Energies -583.491465 Eh
Sum of electronic and thermal Energies -583.475601 Eh
Sum of electronic and thermal Enthalpies -583.474657 Eh
Sum of electronic and thermal Free Energies -583.536885 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 2.8619 -1.0560 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3822 -72.2761 -87.7495 -3.6932 5.4515 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -584.417555039 Eh

Energy Value Units
HF -584.417555 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 2.8556 -1.0094 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1023 -73.1082 -88.7106 -3.1666 5.9053 -0.4110

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