GENERAL INFO

Title: /138 138_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476996
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C19H32BN2O4
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: -1177.28565394 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3280 -1.8772 0.3905 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0154 -149.0661 -159.3464 14.8534 2.8135 -0.1309

JOB |

Energies

Energy Value Units
SCF Done: -1177.28565394 Eh
Zero-point correction 0.502348 Eh
Thermal correction to Energy 0.529511 Eh
Thermal correction to Enthalpy 0.530456 Eh
Thermal correction to Gibbs Free Energy 0.444461 Eh
Sum of electronic and zero-point Energies -1176.783306 Eh
Sum of electronic and thermal Energies -1176.756143 Eh
Sum of electronic and thermal Enthalpies -1176.755198 Eh
Sum of electronic and thermal Free Energies -1176.841193 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3280 -1.8772 0.3905 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0155 -149.0661 -159.3464 14.8534 2.8135 -0.1309

JOB |

Energies

Energy Value Units
SCF Done: -1178.57167443 Eh

Energy Value Units
HF -1178.5716744 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6093 -1.8821 0.4483 4.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9714 -149.6936 -160.1830 14.2346 2.2482 0.1638

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