GENERAL INFO

Title: /48 48_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474972
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H36BN2O
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: -1220.76563720 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 -4.1627 0.6100 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8870 -172.5126 -168.2449 2.7682 9.4397 -4.6930

JOB |

Energies

Energy Value Units
SCF Done: -1220.76563720 Eh
Zero-point correction 0.570863 Eh
Thermal correction to Energy 0.604900 Eh
Thermal correction to Enthalpy 0.605845 Eh
Thermal correction to Gibbs Free Energy 0.501628 Eh
Sum of electronic and zero-point Energies -1220.194774 Eh
Sum of electronic and thermal Energies -1220.160737 Eh
Sum of electronic and thermal Enthalpies -1220.159793 Eh
Sum of electronic and thermal Free Energies -1220.264009 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 -4.1627 0.6100 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8870 -172.5126 -168.2449 2.7682 9.4397 -4.6930

JOB |

Energies

Energy Value Units
SCF Done: -1222.06599833 Eh

Energy Value Units
HF -1222.0659983 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6550 -3.8770 0.6694 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6375 -174.5605 -170.2352 2.2525 8.8923 -4.7676

Report data Creative Commons License
This HTML file Creative Commons License