GENERAL INFO

Title: /56 56_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475169
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BOP
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: -1023.57417538 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3866 2.3767 0.2663 4.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5321 -105.4405 -112.0943 -1.7288 -5.4579 -2.4737

JOB |

Energies

Energy Value Units
SCF Done: -1023.57417538 Eh
Zero-point correction 0.302335 Eh
Thermal correction to Energy 0.321003 Eh
Thermal correction to Enthalpy 0.321947 Eh
Thermal correction to Gibbs Free Energy 0.250858 Eh
Sum of electronic and zero-point Energies -1023.271841 Eh
Sum of electronic and thermal Energies -1023.253172 Eh
Sum of electronic and thermal Enthalpies -1023.252228 Eh
Sum of electronic and thermal Free Energies -1023.323318 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3866 2.3767 0.2663 4.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5321 -105.4405 -112.0943 -1.7288 -5.4579 -2.4737

JOB |

Energies

Energy Value Units
SCF Done: -1024.42785986 Eh

Energy Value Units
HF -1024.4278599 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4068 2.4414 0.2661 5.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6412 -105.9218 -112.5575 -2.1629 -5.0992 -2.4567

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