GENERAL INFO

Title: /64 64_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475359
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BNO4
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: -807.920481085 Eh

Spin

S^2

S**2 before annihilation = 0.7838

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 2.7049 0.7650 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1576 -98.4058 -96.9843 -5.0685 4.5078 -0.0693

JOB |

Energies

Energy Value Units
SCF Done: -807.920481085 Eh
Zero-point correction 0.258601 Eh
Thermal correction to Energy 0.276244 Eh
Thermal correction to Enthalpy 0.277189 Eh
Thermal correction to Gibbs Free Energy 0.209614 Eh
Sum of electronic and zero-point Energies -807.661880 Eh
Sum of electronic and thermal Energies -807.644237 Eh
Sum of electronic and thermal Enthalpies -807.643293 Eh
Sum of electronic and thermal Free Energies -807.710867 Eh

Spin

S^2

S**2 before annihilation = 0.7838

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 2.7049 0.7650 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1576 -98.4058 -96.9843 -5.0685 4.5078 -0.0693

JOB |

Energies

Energy Value Units
SCF Done: -808.815921641 Eh

Energy Value Units
HF -808.8159216 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1085 2.7176 0.8527 4.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9846 -99.5819 -97.6424 -5.2347 4.3976 0.1206

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