GENERAL INFO

Title: /49 49_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474996
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O2
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: -753.274914583 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0629 1.8214 -0.0609 8.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0702 -102.1553 -98.6792 -7.4306 -0.2804 9.1787

JOB |

Energies

Energy Value Units
SCF Done: -753.274914583 Eh
Zero-point correction 0.317206 Eh
Thermal correction to Energy 0.334115 Eh
Thermal correction to Enthalpy 0.335060 Eh
Thermal correction to Gibbs Free Energy 0.269698 Eh
Sum of electronic and zero-point Energies -752.957709 Eh
Sum of electronic and thermal Energies -752.940799 Eh
Sum of electronic and thermal Enthalpies -752.939855 Eh
Sum of electronic and thermal Free Energies -753.005216 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0629 1.8214 -0.0609 8.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0702 -102.1553 -98.6792 -7.4306 -0.2804 9.1787

JOB |

Energies

Energy Value Units
SCF Done: -754.095482968 Eh

Energy Value Units
HF -754.095483 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0151 1.6593 -0.0700 8.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6355 -103.2385 -99.1608 -6.6351 -0.4543 9.2462

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