GENERAL INFO

Title: /123 123_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476677
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H35BNO2
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: -1278.71586416 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4889 -3.9929 2.7135 5.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2207 -167.7469 -187.1313 -0.1453 2.4623 3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1278.71586416 Eh
Zero-point correction 0.573127 Eh
Thermal correction to Energy 0.603131 Eh
Thermal correction to Enthalpy 0.604076 Eh
Thermal correction to Gibbs Free Energy 0.514426 Eh
Sum of electronic and zero-point Energies -1278.142737 Eh
Sum of electronic and thermal Energies -1278.112733 Eh
Sum of electronic and thermal Enthalpies -1278.111789 Eh
Sum of electronic and thermal Free Energies -1278.201439 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4889 -3.9929 2.7135 5.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2206 -167.7469 -187.1313 -0.1454 2.4623 3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1280.07814478 Eh

Energy Value Units
HF -1280.0781448 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1785 -3.9534 2.6765 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9580 -169.1167 -188.1693 -0.8226 2.9898 3.8616

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