GENERAL INFO

Title: /110 110_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476397
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H25BN3O
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: -1268.82310321 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6715 -2.0166 0.2974 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8633 -178.5835 -178.1473 -4.1164 -3.1257 -4.7733

JOB |

Energies

Energy Value Units
SCF Done: -1268.82310321 Eh
Zero-point correction 0.461526 Eh
Thermal correction to Energy 0.487485 Eh
Thermal correction to Enthalpy 0.488429 Eh
Thermal correction to Gibbs Free Energy 0.399871 Eh
Sum of electronic and zero-point Energies -1268.361578 Eh
Sum of electronic and thermal Energies -1268.335619 Eh
Sum of electronic and thermal Enthalpies -1268.334674 Eh
Sum of electronic and thermal Free Energies -1268.423232 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6715 -2.0165 0.2974 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8633 -178.5835 -178.1473 -4.1164 -3.1257 -4.7733

JOB |

Energies

Energy Value Units
SCF Done: -1270.16664078 Eh

Energy Value Units
HF -1270.1666408 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 -2.0022 0.1965 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6898 -179.4578 -178.2352 -4.3327 -3.4491 -4.5082

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