GENERAL INFO

Title: /96 96_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476093
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: -775.576790328 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3093 -1.9967 -0.3337 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6553 -106.4885 -111.4105 -0.7463 -14.0026 7.6339

JOB |

Energies

Energy Value Units
SCF Done: -775.576790328 Eh
Zero-point correction 0.353260 Eh
Thermal correction to Energy 0.370300 Eh
Thermal correction to Enthalpy 0.371244 Eh
Thermal correction to Gibbs Free Energy 0.307911 Eh
Sum of electronic and zero-point Energies -775.223530 Eh
Sum of electronic and thermal Energies -775.206490 Eh
Sum of electronic and thermal Enthalpies -775.205546 Eh
Sum of electronic and thermal Free Energies -775.268879 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3093 -1.9968 -0.3337 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6553 -106.4885 -111.4105 -0.7463 -14.0026 7.6339

JOB |

Energies

Energy Value Units
SCF Done: -776.427814990 Eh

Energy Value Units
HF -776.427815 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2598 -1.8449 -0.3707 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2064 -106.8341 -111.8937 -0.8122 -13.9674 7.3586

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