GENERAL INFO

Title: /93 93_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476021
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H23BOP
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: -1254.36597980 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -0.2218 -5.6965 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5426 -136.7054 -156.5752 3.2211 -0.8763 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1254.36597980 Eh
Zero-point correction 0.383650 Eh
Thermal correction to Energy 0.408233 Eh
Thermal correction to Enthalpy 0.409177 Eh
Thermal correction to Gibbs Free Energy 0.326715 Eh
Sum of electronic and zero-point Energies -1253.982330 Eh
Sum of electronic and thermal Energies -1253.957747 Eh
Sum of electronic and thermal Enthalpies -1253.956803 Eh
Sum of electronic and thermal Free Energies -1254.039264 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -0.2218 -5.6965 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5426 -136.7054 -156.5752 3.2211 -0.8763 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1255.46578525 Eh

Energy Value Units
HF -1255.4657853 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7677 -0.1309 -5.4714 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2640 -137.2568 -156.7562 2.7693 -1.0792 1.5148

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