GENERAL INFO

Title: /69 69_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475465
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O4
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: -980.949134568 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2903 0.7660 -3.5276 9.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6710 -133.2045 -129.6175 1.9602 -9.0465 4.4391

JOB |

Energies

Energy Value Units
SCF Done: -980.949134568 Eh
Zero-point correction 0.357422 Eh
Thermal correction to Energy 0.379680 Eh
Thermal correction to Enthalpy 0.380624 Eh
Thermal correction to Gibbs Free Energy 0.303143 Eh
Sum of electronic and zero-point Energies -980.591713 Eh
Sum of electronic and thermal Energies -980.569455 Eh
Sum of electronic and thermal Enthalpies -980.568511 Eh
Sum of electronic and thermal Free Energies -980.645991 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2903 0.7660 -3.5276 9.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6710 -133.2045 -129.6175 1.9601 -9.0465 4.4391

JOB |

Energies

Energy Value Units
SCF Done: -982.031121859 Eh

Energy Value Units
HF -982.0311219 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1668 0.6977 -3.5119 8.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1599 -134.5439 -130.6003 2.1188 -8.4981 4.2266

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