GENERAL INFO

Title: /27 27_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474465
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN4O4
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: -1240.21937706 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 1.2250 4.2701 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4978 -127.4343 -162.3331 6.6377 -5.6873 -3.8732

JOB |

Energies

Energy Value Units
SCF Done: -1240.21937706 Eh
Zero-point correction 0.351714 Eh
Thermal correction to Energy 0.375790 Eh
Thermal correction to Enthalpy 0.376734 Eh
Thermal correction to Gibbs Free Energy 0.295223 Eh
Sum of electronic and zero-point Energies -1239.867663 Eh
Sum of electronic and thermal Energies -1239.843587 Eh
Sum of electronic and thermal Enthalpies -1239.842643 Eh
Sum of electronic and thermal Free Energies -1239.924154 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 1.2250 4.2701 4.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4978 -127.4343 -162.3331 6.6378 -5.6873 -3.8732

JOB |

Energies

Energy Value Units
SCF Done: -1241.57118220 Eh

Energy Value Units
HF -1241.5711822 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 1.1023 4.2880 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0400 -128.4508 -164.0205 6.5757 -6.0601 -4.3433

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