GENERAL INFO

Title: /81 81_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475751
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.735424691 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 6.2391 0.6832 6.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3171 -76.8185 -90.9185 -3.8845 12.0383 -0.8680

JOB |

Energies

Energy Value Units
SCF Done: -636.735424691 Eh
Zero-point correction 0.251317 Eh
Thermal correction to Energy 0.266685 Eh
Thermal correction to Enthalpy 0.267629 Eh
Thermal correction to Gibbs Free Energy 0.208080 Eh
Sum of electronic and zero-point Energies -636.484108 Eh
Sum of electronic and thermal Energies -636.468740 Eh
Sum of electronic and thermal Enthalpies -636.467795 Eh
Sum of electronic and thermal Free Energies -636.527344 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 6.2391 0.6832 6.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3171 -76.8185 -90.9185 -3.8844 12.0383 -0.8680

JOB |

Energies

Energy Value Units
SCF Done: -637.435655521 Eh

Energy Value Units
HF -637.4356555 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 6.0711 0.8178 6.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9024 -77.2774 -92.0079 -3.9861 12.4108 -0.9755

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