GENERAL INFO

Title: /46 46_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474939
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O4
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: -978.569774140 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 4.5765 -1.3698 5.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3259 -117.6489 -129.5518 2.2748 12.1689 -7.5931

JOB |

Energies

Energy Value Units
SCF Done: -978.569774140 Eh
Zero-point correction 0.315182 Eh
Thermal correction to Energy 0.336564 Eh
Thermal correction to Enthalpy 0.337508 Eh
Thermal correction to Gibbs Free Energy 0.261459 Eh
Sum of electronic and zero-point Energies -978.254592 Eh
Sum of electronic and thermal Energies -978.233210 Eh
Sum of electronic and thermal Enthalpies -978.232266 Eh
Sum of electronic and thermal Free Energies -978.308315 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 4.5765 -1.3698 5.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3259 -117.6489 -129.5518 2.2748 12.1689 -7.5931

JOB |

Energies

Energy Value Units
SCF Done: -979.648416543 Eh

Energy Value Units
HF -979.6484165 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 4.4498 -1.4309 5.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8704 -118.5010 -130.7808 2.1565 12.4905 -7.4935

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