GENERAL INFO

Title: /80 80_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475730
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN2O2
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: -714.050191149 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2124 1.6420 -1.6028 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6019 -101.2648 -92.3040 2.7005 4.8819 1.4072

JOB |

Energies

Energy Value Units
SCF Done: -714.050191149 Eh
Zero-point correction 0.287096 Eh
Thermal correction to Energy 0.304688 Eh
Thermal correction to Enthalpy 0.305632 Eh
Thermal correction to Gibbs Free Energy 0.240136 Eh
Sum of electronic and zero-point Energies -713.763095 Eh
Sum of electronic and thermal Energies -713.745503 Eh
Sum of electronic and thermal Enthalpies -713.744559 Eh
Sum of electronic and thermal Free Energies -713.810056 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2124 1.6420 -1.6028 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6019 -101.2648 -92.3040 2.7005 4.8819 1.4072

JOB |

Energies

Energy Value Units
SCF Done: -714.832321537 Eh

Energy Value Units
HF -714.8323215 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1093 1.4188 -1.7071 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7160 -102.1068 -93.0053 2.5007 4.6351 1.1654

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