GENERAL INFO

Title: /31 31_OMe_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474571
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.443899293 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 -1.0218 1.5115 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9650 -82.2600 -90.5405 -1.7841 3.7451 2.3686

JOB |

Energies

Energy Value Units
SCF Done: -620.443899293 Eh
Zero-point correction 0.246265 Eh
Thermal correction to Energy 0.261015 Eh
Thermal correction to Enthalpy 0.261959 Eh
Thermal correction to Gibbs Free Energy 0.203449 Eh
Sum of electronic and zero-point Energies -620.197634 Eh
Sum of electronic and thermal Energies -620.182885 Eh
Sum of electronic and thermal Enthalpies -620.181940 Eh
Sum of electronic and thermal Free Energies -620.240451 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 -1.0218 1.5115 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9650 -82.2600 -90.5405 -1.7841 3.7451 2.3686

JOB |

Energies

Energy Value Units
SCF Done: -621.113162782 Eh

Energy Value Units
HF -621.1131628 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0443 -0.8765 1.3728 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2644 -83.0830 -91.0622 -2.0411 4.0736 2.7406

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