GENERAL INFO

Title: /40 41_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474801
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO4
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: -769.786283375 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -2.2216 1.3501 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2533 -92.2572 -92.5375 2.5459 9.3027 1.4834

JOB |

Energies

Energy Value Units
SCF Done: -769.786283375 Eh
Zero-point correction 0.247679 Eh
Thermal correction to Energy 0.265455 Eh
Thermal correction to Enthalpy 0.266399 Eh
Thermal correction to Gibbs Free Energy 0.198434 Eh
Sum of electronic and zero-point Energies -769.538604 Eh
Sum of electronic and thermal Energies -769.520829 Eh
Sum of electronic and thermal Enthalpies -769.519885 Eh
Sum of electronic and thermal Free Energies -769.587850 Eh

Spin

S^2

S**2 before annihilation = 0.7886

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -2.2216 1.3501 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2533 -92.2572 -92.5375 2.5459 9.3027 1.4834

JOB |

Energies

Energy Value Units
SCF Done: -770.644276778 Eh

Energy Value Units
HF -770.6442768 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7797 -2.2249 1.1541 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3577 -93.1744 -92.9678 2.4251 9.3949 1.0382

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