GENERAL INFO

Title: /104 104_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476253
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H24BN4O2
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: -979.264583098 Eh

Spin

S^2

S**2 before annihilation = 0.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1616 1.6500 2.5687 13.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4516 -129.5387 -128.2273 -14.0387 -6.6690 -6.2968

JOB |

Energies

Energy Value Units
SCF Done: -979.264583098 Eh
Zero-point correction 0.387509 Eh
Thermal correction to Energy 0.412795 Eh
Thermal correction to Enthalpy 0.413739 Eh
Thermal correction to Gibbs Free Energy 0.328742 Eh
Sum of electronic and zero-point Energies -978.877074 Eh
Sum of electronic and thermal Energies -978.851788 Eh
Sum of electronic and thermal Enthalpies -978.850844 Eh
Sum of electronic and thermal Free Energies -978.935841 Eh

Spin

S^2

S**2 before annihilation = 0.7906

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1616 1.6500 2.5687 13.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4516 -129.5387 -128.2273 -14.0387 -6.6690 -6.2968

JOB |

Energies

Energy Value Units
SCF Done: -980.333568882 Eh

Energy Value Units
HF -980.3335689 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4093 1.7459 2.3769 13.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3144 -130.2070 -129.3662 -14.7908 -6.6157 -6.8525

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