GENERAL INFO

Title: /115 115_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476497
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H25BN3O5
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: -1264.78217497 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6858 -0.4607 -3.1897 5.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3406 -155.7521 -168.6543 5.5297 -1.4068 7.7841

JOB |

Energies

Energy Value Units
SCF Done: -1264.78217497 Eh
Zero-point correction 0.425151 Eh
Thermal correction to Energy 0.453595 Eh
Thermal correction to Enthalpy 0.454539 Eh
Thermal correction to Gibbs Free Energy 0.363660 Eh
Sum of electronic and zero-point Energies -1264.357024 Eh
Sum of electronic and thermal Energies -1264.328580 Eh
Sum of electronic and thermal Enthalpies -1264.327636 Eh
Sum of electronic and thermal Free Energies -1264.418515 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6858 -0.4607 -3.1897 5.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3406 -155.7521 -168.6543 5.5297 -1.4068 7.7841

JOB |

Energies

Energy Value Units
SCF Done: -1266.17222884 Eh

Energy Value Units
HF -1266.1722288 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7952 -0.6356 -2.9553 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0586 -156.6587 -169.8813 5.5202 -0.4722 7.8872

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