GENERAL INFO

Title: /78 78_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475662
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O4
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: -972.594662905 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7968 1.2946 -0.6579 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5569 -88.2724 -116.1451 0.7298 0.6404 3.1874

JOB |

Energies

Energy Value Units
SCF Done: -972.594662905 Eh
Zero-point correction 0.287518 Eh
Thermal correction to Energy 0.308312 Eh
Thermal correction to Enthalpy 0.309257 Eh
Thermal correction to Gibbs Free Energy 0.234785 Eh
Sum of electronic and zero-point Energies -972.307145 Eh
Sum of electronic and thermal Energies -972.286350 Eh
Sum of electronic and thermal Enthalpies -972.285406 Eh
Sum of electronic and thermal Free Energies -972.359878 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7968 1.2946 -0.6579 4.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5569 -88.2724 -116.1451 0.7298 0.6404 3.1874

JOB |

Energies

Energy Value Units
SCF Done: -973.674074731 Eh

Energy Value Units
HF -973.6740747 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5984 1.3624 -0.8302 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3978 -89.7519 -117.0407 0.7222 0.5874 2.9322

Report data Creative Commons License
This HTML file Creative Commons License