GENERAL INFO

Title: /74 74_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475605
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BN3O
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: -654.944803762 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9178 -2.1373 0.6491 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2794 -85.2637 -84.8822 -3.3892 0.8960 4.5630

JOB |

Energies

Energy Value Units
SCF Done: -654.944803762 Eh
Zero-point correction 0.272018 Eh
Thermal correction to Energy 0.287652 Eh
Thermal correction to Enthalpy 0.288597 Eh
Thermal correction to Gibbs Free Energy 0.226889 Eh
Sum of electronic and zero-point Energies -654.672785 Eh
Sum of electronic and thermal Energies -654.657151 Eh
Sum of electronic and thermal Enthalpies -654.656207 Eh
Sum of electronic and thermal Free Energies -654.717915 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9178 -2.1373 0.6491 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2794 -85.2637 -84.8822 -3.3892 0.8960 4.5631

JOB |

Energies

Energy Value Units
SCF Done: -655.656406113 Eh

Energy Value Units
HF -655.6564061 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9724 -2.1920 0.5749 4.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3400 -86.1741 -85.6083 -3.8277 0.6045 4.2632

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