GENERAL INFO

Title: /8 8_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475708
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN5O2
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: -1027.36656599 Eh

Spin

S^2

S**2 before annihilation = 0.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2825 3.7242 -0.0975 15.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9162 -134.8666 -136.3672 -8.7143 2.4625 -0.4456

JOB |

Energies

Energy Value Units
SCF Done: -1027.36656599 Eh
Zero-point correction 0.268666 Eh
Thermal correction to Energy 0.290715 Eh
Thermal correction to Enthalpy 0.291659 Eh
Thermal correction to Gibbs Free Energy 0.213853 Eh
Sum of electronic and zero-point Energies -1027.097900 Eh
Sum of electronic and thermal Energies -1027.075851 Eh
Sum of electronic and thermal Enthalpies -1027.074907 Eh
Sum of electronic and thermal Free Energies -1027.152713 Eh

Spin

S^2

S**2 before annihilation = 0.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2825 3.7242 -0.0975 15.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9162 -134.8665 -136.3672 -8.7142 2.4625 -0.4456

JOB |

Energies

Energy Value Units
SCF Done: -1028.49390435 Eh

Energy Value Units
HF -1028.4939043 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7345 3.7554 -0.1261 16.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3483 -136.1155 -137.5762 -8.8293 2.4256 -0.5207

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