GENERAL INFO

Title: /62 62_OMe_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475320
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H17BNO
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: -621.674871800 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0101 0.2160 -0.6058 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4250 -85.0693 -95.2088 -1.3821 -5.6772 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -621.674871800 Eh
Zero-point correction 0.272992 Eh
Thermal correction to Energy 0.286967 Eh
Thermal correction to Enthalpy 0.287911 Eh
Thermal correction to Gibbs Free Energy 0.231297 Eh
Sum of electronic and zero-point Energies -621.401880 Eh
Sum of electronic and thermal Energies -621.387905 Eh
Sum of electronic and thermal Enthalpies -621.386961 Eh
Sum of electronic and thermal Free Energies -621.443575 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0101 0.2160 -0.6058 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4250 -85.0693 -95.2088 -1.3821 -5.6772 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -622.340918035 Eh

Energy Value Units
HF -622.340918 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0597 0.2197 -0.5688 4.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9153 -85.4380 -95.5981 -1.3600 -5.4121 0.1021

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