GENERAL INFO

Title: /106 106_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477097
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H30BN2O4
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: -1366.42946762 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6720 -1.7592 3.2594 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0414 -169.6292 -206.1485 -3.9519 -0.5754 13.8844

JOB |

Energies

Energy Value Units
SCF Done: -1366.42946762 Eh
Zero-point correction 0.506345 Eh
Thermal correction to Energy 0.537663 Eh
Thermal correction to Enthalpy 0.538607 Eh
Thermal correction to Gibbs Free Energy 0.439721 Eh
Sum of electronic and zero-point Energies -1365.923122 Eh
Sum of electronic and thermal Energies -1365.891805 Eh
Sum of electronic and thermal Enthalpies -1365.890860 Eh
Sum of electronic and thermal Free Energies -1365.989747 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6720 -1.7592 3.2594 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0414 -169.6291 -206.1485 -3.9520 -0.5754 13.8844

JOB |

Energies

Energy Value Units
SCF Done: -1367.91225584 Eh

Energy Value Units
HF -1367.9122558 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7360 -1.6140 2.9231 4.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3490 -170.6228 -207.0228 -3.7158 -0.1681 14.2844

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