GENERAL INFO

Title: /110 110_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476387
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H31BN3O3
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: -1575.00556733 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -2.7534 -0.3446 2.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9334 -212.3090 -216.9267 5.4323 -6.5580 5.8890

JOB |

Energies

Energy Value Units
SCF Done: -1575.00556733 Eh
Zero-point correction 0.562430 Eh
Thermal correction to Energy 0.594360 Eh
Thermal correction to Enthalpy 0.595304 Eh
Thermal correction to Gibbs Free Energy 0.498883 Eh
Sum of electronic and zero-point Energies -1574.443137 Eh
Sum of electronic and thermal Energies -1574.411207 Eh
Sum of electronic and thermal Enthalpies -1574.410263 Eh
Sum of electronic and thermal Free Energies -1574.506684 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -2.7534 -0.3446 2.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9334 -212.3090 -216.9267 5.4323 -6.5580 5.8890

JOB |

Energies

Energy Value Units
SCF Done: -1576.68823280 Eh

Energy Value Units
HF -1576.6882328 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 -2.6430 -0.5613 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4975 -213.0684 -218.3315 5.1292 -7.1394 6.5298

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