GENERAL INFO

Title: /111 111_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476406
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H28BN2O4
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: -1555.57012987 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 3.8754 5.8533 7.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0549 -196.8466 -212.7876 -16.8114 -8.9250 -4.5984

JOB |

Energies

Energy Value Units
SCF Done: -1555.57012987 Eh
Zero-point correction 0.514551 Eh
Thermal correction to Energy 0.547486 Eh
Thermal correction to Enthalpy 0.548430 Eh
Thermal correction to Gibbs Free Energy 0.447640 Eh
Sum of electronic and zero-point Energies -1555.055579 Eh
Sum of electronic and thermal Energies -1555.022644 Eh
Sum of electronic and thermal Enthalpies -1555.021699 Eh
Sum of electronic and thermal Free Energies -1555.122489 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 3.8754 5.8533 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0548 -196.8465 -212.7876 -16.8115 -8.9250 -4.5984

JOB |

Energies

Energy Value Units
SCF Done: -1557.24472757 Eh

Energy Value Units
HF -1557.2447276 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3640 3.9083 5.7041 7.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0951 -198.3386 -213.7180 -16.7546 -8.2570 -4.6553

Report data Creative Commons License
This HTML file Creative Commons License