GENERAL INFO

Title: /93 93_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476026
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H23BO2P
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: -1367.64759640 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 -3.1075 -2.1321 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9058 -150.8558 -160.2478 10.1991 -3.3386 -2.2063

JOB |

Energies

Energy Value Units
SCF Done: -1367.64759640 Eh
Zero-point correction 0.398089 Eh
Thermal correction to Energy 0.422298 Eh
Thermal correction to Enthalpy 0.423243 Eh
Thermal correction to Gibbs Free Energy 0.342328 Eh
Sum of electronic and zero-point Energies -1367.249507 Eh
Sum of electronic and thermal Energies -1367.225298 Eh
Sum of electronic and thermal Enthalpies -1367.224354 Eh
Sum of electronic and thermal Free Energies -1367.305268 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 -3.1075 -2.1321 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9058 -150.8558 -160.2478 10.1991 -3.3386 -2.2063

JOB |

Energies

Energy Value Units
SCF Done: -1368.86918552 Eh

Energy Value Units
HF -1368.8691855 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9137 -3.0568 -2.0554 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9160 -151.3856 -160.5325 10.0777 -3.0310 -2.2935

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