GENERAL INFO

Title: /77 77_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475650
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H32B3N6O
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: -1182.34688746 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3920 -0.7720 -0.5786 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6822 -156.7276 -172.0801 -1.1956 -9.6433 -4.2152

JOB |

Energies

Energy Value Units
SCF Done: -1182.34688746 Eh
Zero-point correction 0.506149 Eh
Thermal correction to Energy 0.536018 Eh
Thermal correction to Enthalpy 0.536962 Eh
Thermal correction to Gibbs Free Energy 0.445377 Eh
Sum of electronic and zero-point Energies -1181.840738 Eh
Sum of electronic and thermal Energies -1181.810870 Eh
Sum of electronic and thermal Enthalpies -1181.809926 Eh
Sum of electronic and thermal Free Energies -1181.901511 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3920 -0.7720 -0.5786 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6822 -156.7276 -172.0801 -1.1956 -9.6433 -4.2152

JOB |

Energies

Energy Value Units
SCF Done: -1183.61512505 Eh

Energy Value Units
HF -1183.615125 Eh

Spin

S^2

S**2 before annihilation = 0.7697

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5702 -0.7362 -0.5108 1.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8739 -157.5141 -173.1827 -1.3197 -9.8668 -4.4771

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