GENERAL INFO

Title: /55 55_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475146
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H36BN2O2
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: -1257.90316093 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0594 -4.0466 1.8762 6.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1695 -173.2788 -185.6063 1.9504 -2.5059 -2.5164

JOB |

Energies

Energy Value Units
SCF Done: -1257.90316093 Eh
Zero-point correction 0.582058 Eh
Thermal correction to Energy 0.610583 Eh
Thermal correction to Enthalpy 0.611527 Eh
Thermal correction to Gibbs Free Energy 0.519462 Eh
Sum of electronic and zero-point Energies -1257.321103 Eh
Sum of electronic and thermal Energies -1257.292578 Eh
Sum of electronic and thermal Enthalpies -1257.291633 Eh
Sum of electronic and thermal Free Energies -1257.383699 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0594 -4.0467 1.8762 6.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1694 -173.2787 -185.6063 1.9504 -2.5059 -2.5164

JOB |

Energies

Energy Value Units
SCF Done: -1259.24677216 Eh

Energy Value Units
HF -1259.2467722 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2047 -3.9867 1.7807 6.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3272 -174.1074 -186.4220 0.8192 -2.6756 -2.6973

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