GENERAL INFO

Title: /69 69_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475467
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2O2
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: -791.399909197 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8413 2.7040 -1.0595 14.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4668 -98.9210 -112.2858 -8.6864 0.4098 4.1518

JOB |

Energies

Energy Value Units
SCF Done: -791.399909197 Eh
Zero-point correction 0.322918 Eh
Thermal correction to Energy 0.340736 Eh
Thermal correction to Enthalpy 0.341680 Eh
Thermal correction to Gibbs Free Energy 0.273205 Eh
Sum of electronic and zero-point Energies -791.076991 Eh
Sum of electronic and thermal Energies -791.059173 Eh
Sum of electronic and thermal Enthalpies -791.058229 Eh
Sum of electronic and thermal Free Energies -791.126705 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8413 2.7040 -1.0595 14.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4668 -98.9210 -112.2858 -8.6864 0.4098 4.1518

JOB |

Energies

Energy Value Units
SCF Done: -792.260776312 Eh

Energy Value Units
HF -792.2607763 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1380 2.5776 -1.0702 14.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6679 -99.3910 -112.8839 -7.8991 0.3372 4.1503

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