GENERAL INFO

Title: /133 133_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476896
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H32BN2O
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: -1370.60828014 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -1.2971 -5.0031 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5087 -183.3256 -206.8049 0.8617 0.1089 -9.3287

JOB |

Energies

Energy Value Units
SCF Done: -1370.60828014 Eh
Zero-point correction 0.557267 Eh
Thermal correction to Energy 0.586864 Eh
Thermal correction to Enthalpy 0.587808 Eh
Thermal correction to Gibbs Free Energy 0.495785 Eh
Sum of electronic and zero-point Energies -1370.051013 Eh
Sum of electronic and thermal Energies -1370.021416 Eh
Sum of electronic and thermal Enthalpies -1370.020472 Eh
Sum of electronic and thermal Free Energies -1370.112495 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 -1.2971 -5.0031 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5087 -183.3256 -206.8049 0.8617 0.1089 -9.3287

JOB |

Energies

Energy Value Units
SCF Done: -1372.05628271 Eh

Energy Value Units
HF -1372.0562827 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1859 -1.4865 -4.8747 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8131 -185.4913 -207.4516 0.3050 -0.1312 -9.6149

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