GENERAL INFO

Title: /90 90_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475972
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO
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: -547.929045250 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9113 0.6361 0.2615 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2793 -83.0718 -83.4077 -2.2874 -3.4512 0.2224

JOB |

Energies

Energy Value Units
SCF Done: -547.929045250 Eh
Zero-point correction 0.308458 Eh
Thermal correction to Energy 0.322379 Eh
Thermal correction to Enthalpy 0.323323 Eh
Thermal correction to Gibbs Free Energy 0.267771 Eh
Sum of electronic and zero-point Energies -547.620587 Eh
Sum of electronic and thermal Energies -547.606667 Eh
Sum of electronic and thermal Enthalpies -547.605722 Eh
Sum of electronic and thermal Free Energies -547.661274 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9113 0.6361 0.2615 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2793 -83.0718 -83.4077 -2.2874 -3.4512 0.2224

JOB |

Energies

Energy Value Units
SCF Done: -548.520748760 Eh

Energy Value Units
HF -548.5207488 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9841 0.7021 0.2028 3.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8427 -83.6614 -83.9191 -1.9023 -3.3944 0.3354

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