GENERAL INFO

Title: /55 55_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475152
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H36BN2O
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: -1144.65149774 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7951 -4.9026 0.6958 5.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9981 -162.1526 -177.4638 2.8686 2.6970 -1.5807

JOB |

Energies

Energy Value Units
SCF Done: -1144.65149774 Eh
Zero-point correction 0.570611 Eh
Thermal correction to Energy 0.597636 Eh
Thermal correction to Enthalpy 0.598581 Eh
Thermal correction to Gibbs Free Energy 0.510834 Eh
Sum of electronic and zero-point Energies -1144.080887 Eh
Sum of electronic and thermal Energies -1144.053861 Eh
Sum of electronic and thermal Enthalpies -1144.052917 Eh
Sum of electronic and thermal Free Energies -1144.140664 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7950 -4.9026 0.6958 5.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9982 -162.1526 -177.4638 2.8686 2.6970 -1.5807

JOB |

Energies

Energy Value Units
SCF Done: -1145.86596790 Eh

Energy Value Units
HF -1145.8659679 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7516 -4.9766 0.6185 5.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9394 -164.2399 -178.1649 2.5777 2.8909 -1.9273

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