GENERAL INFO

Title: /105 105_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476286
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BNO4
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: -962.456233466 Eh

Spin

S^2

S**2 before annihilation = 0.7922

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7802 0.8457 0.7926 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3636 -109.6968 -122.1392 -8.9584 4.6939 7.5645

JOB |

Energies

Energy Value Units
SCF Done: -962.456233466 Eh
Zero-point correction 0.324947 Eh
Thermal correction to Energy 0.347010 Eh
Thermal correction to Enthalpy 0.347954 Eh
Thermal correction to Gibbs Free Energy 0.271521 Eh
Sum of electronic and zero-point Energies -962.131286 Eh
Sum of electronic and thermal Energies -962.109223 Eh
Sum of electronic and thermal Enthalpies -962.108279 Eh
Sum of electronic and thermal Free Energies -962.184713 Eh

Spin

S^2

S**2 before annihilation = 0.7922

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7802 0.8457 0.7926 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3636 -109.6968 -122.1392 -8.9583 4.6939 7.5645

JOB |

Energies

Energy Value Units
SCF Done: -963.513534988 Eh

Energy Value Units
HF -963.513535 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0875 0.8059 0.7097 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5176 -110.8727 -123.4376 -9.3355 5.1060 7.6225

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