GENERAL INFO

Title: /70 70_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475512
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: -636.680928988 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8357 1.2101 0.2627 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4008 -83.1605 -88.4442 -2.7479 12.9293 4.7801

JOB |

Energies

Energy Value Units
SCF Done: -636.680928988 Eh
Zero-point correction 0.246245 Eh
Thermal correction to Energy 0.263311 Eh
Thermal correction to Enthalpy 0.264255 Eh
Thermal correction to Gibbs Free Energy 0.199014 Eh
Sum of electronic and zero-point Energies -636.434684 Eh
Sum of electronic and thermal Energies -636.417618 Eh
Sum of electronic and thermal Enthalpies -636.416674 Eh
Sum of electronic and thermal Free Energies -636.481915 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8357 1.2101 0.2627 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4008 -83.1605 -88.4442 -2.7479 12.9293 4.7801

JOB |

Energies

Energy Value Units
SCF Done: -637.383049732 Eh

Energy Value Units
HF -637.3830497 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5874 1.1608 0.2855 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5795 -83.5642 -89.0555 -3.0166 13.1535 4.5594

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