GENERAL INFO

Title: /49 49_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474997
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: -753.262203636 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 0.4773 1.0323 2.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0324 -109.0465 -93.8289 -0.8321 -0.9969 2.2420

JOB |

Energies

Energy Value Units
SCF Done: -753.262203636 Eh
Zero-point correction 0.314106 Eh
Thermal correction to Energy 0.332385 Eh
Thermal correction to Enthalpy 0.333329 Eh
Thermal correction to Gibbs Free Energy 0.264680 Eh
Sum of electronic and zero-point Energies -752.948098 Eh
Sum of electronic and thermal Energies -752.929819 Eh
Sum of electronic and thermal Enthalpies -752.928875 Eh
Sum of electronic and thermal Free Energies -752.997524 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 0.4773 1.0323 2.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0324 -109.0465 -93.8289 -0.8321 -0.9969 2.2420

JOB |

Energies

Energy Value Units
SCF Done: -754.085794663 Eh

Energy Value Units
HF -754.0857947 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3150 0.4174 0.8982 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7629 -109.9618 -94.5197 -0.3418 -0.7118 1.7135

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