GENERAL INFO

Title: /96 96_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476092
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO3
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: -775.576790334 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3103 -1.9968 -0.3335 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6609 -106.4824 -111.4139 -0.7513 -14.0023 7.6328

JOB |

Energies

Energy Value Units
SCF Done: -775.576790334 Eh
Zero-point correction 0.353262 Eh
Thermal correction to Energy 0.370301 Eh
Thermal correction to Enthalpy 0.371245 Eh
Thermal correction to Gibbs Free Energy 0.307916 Eh
Sum of electronic and zero-point Energies -775.223528 Eh
Sum of electronic and thermal Energies -775.206489 Eh
Sum of electronic and thermal Enthalpies -775.205545 Eh
Sum of electronic and thermal Free Energies -775.268874 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3103 -1.9968 -0.3335 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6608 -106.4824 -111.4139 -0.7513 -14.0023 7.6328

JOB |

Energies

Energy Value Units
SCF Done: -776.427814367 Eh

Energy Value Units
HF -776.4278144 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2607 -1.8449 -0.3706 3.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2117 -106.8283 -111.8971 -0.8171 -13.9671 7.3573

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