GENERAL INFO

Title: /17 17_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474251
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H17BN3O3
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: -1185.90349308 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9879 0.2455 -1.4494 5.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5693 -137.6674 -155.1715 -4.7263 7.3487 1.6885

JOB |

Energies

Energy Value Units
SCF Done: -1185.90349308 Eh
Zero-point correction 0.342092 Eh
Thermal correction to Energy 0.365499 Eh
Thermal correction to Enthalpy 0.366443 Eh
Thermal correction to Gibbs Free Energy 0.285175 Eh
Sum of electronic and zero-point Energies -1185.561401 Eh
Sum of electronic and thermal Energies -1185.537994 Eh
Sum of electronic and thermal Enthalpies -1185.537050 Eh
Sum of electronic and thermal Free Energies -1185.618318 Eh

Spin

S^2

S**2 before annihilation = 0.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9878 0.2455 -1.4494 5.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5693 -137.6674 -155.1715 -4.7263 7.3487 1.6885

JOB |

Energies

Energy Value Units
SCF Done: -1187.18414905 Eh

Energy Value Units
HF -1187.1841491 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1110 0.3050 -1.5558 5.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3256 -137.2497 -156.2679 -5.2692 7.5473 1.8123

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