GENERAL INFO

Title: /40 41_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474809
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BNO
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: -466.954560797 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6970 4.2570 -0.3270 6.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4595 -71.6739 -64.4479 -1.3211 -2.9912 6.2589

JOB |

Energies

Energy Value Units
SCF Done: -466.954560797 Eh
Zero-point correction 0.200374 Eh
Thermal correction to Energy 0.211686 Eh
Thermal correction to Enthalpy 0.212630 Eh
Thermal correction to Gibbs Free Energy 0.161558 Eh
Sum of electronic and zero-point Energies -466.754187 Eh
Sum of electronic and thermal Energies -466.742875 Eh
Sum of electronic and thermal Enthalpies -466.741930 Eh
Sum of electronic and thermal Free Energies -466.793002 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6970 4.2570 -0.3270 6.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4596 -71.6739 -64.4480 -1.3211 -2.9912 6.2589

JOB |

Energies

Energy Value Units
SCF Done: -467.463571391 Eh

Energy Value Units
HF -467.4635714 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6998 4.0815 -0.3537 6.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2370 -72.0768 -64.6756 -0.7320 -3.1180 6.2154

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