GENERAL INFO

Title: /48 48_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474965
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H36BN2O2
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: -1333.98766790 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 0.9396 5.0666 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9132 -201.8504 -176.0047 -9.5871 -0.7765 12.6411

JOB |

Energies

Energy Value Units
SCF Done: -1333.98766790 Eh
Zero-point correction 0.585390 Eh
Thermal correction to Energy 0.618628 Eh
Thermal correction to Enthalpy 0.619572 Eh
Thermal correction to Gibbs Free Energy 0.520808 Eh
Sum of electronic and zero-point Energies -1333.402278 Eh
Sum of electronic and thermal Energies -1333.369040 Eh
Sum of electronic and thermal Enthalpies -1333.368096 Eh
Sum of electronic and thermal Free Energies -1333.466860 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 0.9396 5.0666 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9132 -201.8505 -176.0047 -9.5871 -0.7765 12.6411

JOB |

Energies

Energy Value Units
SCF Done: -1335.41398867 Eh

Energy Value Units
HF -1335.4139887 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.6518 4.9526 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3233 -203.6706 -177.6166 -10.4176 -0.5072 12.6940

Report data Creative Commons License
This HTML file Creative Commons License