GENERAL INFO

Title: /82 82_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475774
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O4
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: -785.851992303 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5964 0.6259 1.7649 1.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6004 -94.1565 -91.2026 3.1085 -5.5478 2.5657

JOB |

Energies

Energy Value Units
SCF Done: -785.851992303 Eh
Zero-point correction 0.241495 Eh
Thermal correction to Energy 0.258464 Eh
Thermal correction to Enthalpy 0.259409 Eh
Thermal correction to Gibbs Free Energy 0.194054 Eh
Sum of electronic and zero-point Energies -785.610497 Eh
Sum of electronic and thermal Energies -785.593528 Eh
Sum of electronic and thermal Enthalpies -785.592584 Eh
Sum of electronic and thermal Free Energies -785.657938 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5964 0.6259 1.7649 1.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6004 -94.1565 -91.2025 3.1085 -5.5478 2.5657

JOB |

Energies

Energy Value Units
SCF Done: -786.728703536 Eh

Energy Value Units
HF -786.7287035 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 0.6723 1.8111 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6745 -95.4802 -91.7616 2.9651 -5.3650 2.5627

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