GENERAL INFO

Title: /47 47_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474948
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O
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: -754.276231548 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1583 4.1547 2.5317 7.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7465 -102.1318 -102.8741 -4.6895 4.4060 -2.5509

JOB |

Energies

Energy Value Units
SCF Done: -754.276231548 Eh
Zero-point correction 0.322650 Eh
Thermal correction to Energy 0.341114 Eh
Thermal correction to Enthalpy 0.342058 Eh
Thermal correction to Gibbs Free Energy 0.274171 Eh
Sum of electronic and zero-point Energies -753.953582 Eh
Sum of electronic and thermal Energies -753.935118 Eh
Sum of electronic and thermal Enthalpies -753.934174 Eh
Sum of electronic and thermal Free Energies -754.002061 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1583 4.1547 2.5317 7.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7465 -102.1318 -102.8741 -4.6895 4.4060 -2.5509

JOB |

Energies

Energy Value Units
SCF Done: -755.086268151 Eh

Energy Value Units
HF -755.0862682 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8975 4.0674 2.3430 6.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1289 -102.7914 -103.9210 -4.9620 4.5703 -2.4841

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