GENERAL INFO

Title: /18 18_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474278
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
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: -1050.64765369 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6563 -1.1476 3.3193 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9300 -118.0608 -140.2856 6.5960 6.6780 -1.9066

JOB |

Energies

Energy Value Units
SCF Done: -1050.64765369 Eh
Zero-point correction 0.315842 Eh
Thermal correction to Energy 0.335691 Eh
Thermal correction to Enthalpy 0.336635 Eh
Thermal correction to Gibbs Free Energy 0.266234 Eh
Sum of electronic and zero-point Energies -1050.331811 Eh
Sum of electronic and thermal Energies -1050.311962 Eh
Sum of electronic and thermal Enthalpies -1050.311018 Eh
Sum of electronic and thermal Free Energies -1050.381420 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6563 -1.1476 3.3193 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9300 -118.0608 -140.2856 6.5961 6.6780 -1.9066

JOB |

Energies

Energy Value Units
SCF Done: -1051.77688023 Eh

Energy Value Units
HF -1051.7768802 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5952 -1.2530 3.3560 5.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4551 -118.0692 -141.6527 6.6924 6.9748 -1.5653

Report data Creative Commons License
This HTML file Creative Commons License