GENERAL INFO

Title: /47 47_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474954
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN2O2
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: -867.499547166 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3547 -3.4134 -0.0473 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3322 -115.1022 -118.3026 -11.1617 -3.2282 -1.0627

JOB |

Energies

Energy Value Units
SCF Done: -867.499547166 Eh
Zero-point correction 0.331574 Eh
Thermal correction to Energy 0.353186 Eh
Thermal correction to Enthalpy 0.354131 Eh
Thermal correction to Gibbs Free Energy 0.275960 Eh
Sum of electronic and zero-point Energies -867.167974 Eh
Sum of electronic and thermal Energies -867.146361 Eh
Sum of electronic and thermal Enthalpies -867.145417 Eh
Sum of electronic and thermal Free Energies -867.223587 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3547 -3.4134 -0.0472 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3322 -115.1022 -118.3026 -11.1617 -3.2282 -1.0627

JOB |

Energies

Energy Value Units
SCF Done: -868.442711976 Eh

Energy Value Units
HF -868.442712 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 -3.3029 0.0043 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0468 -115.8941 -119.1796 -10.8645 -3.7297 -1.1085

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