GENERAL INFO

Title: /93 93_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476027
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: -1367.59477994 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -3.5680 -2.8071 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3110 -151.6995 -164.5969 12.3686 -3.5580 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -1367.59477994 Eh
Zero-point correction 0.394795 Eh
Thermal correction to Energy 0.420779 Eh
Thermal correction to Enthalpy 0.421723 Eh
Thermal correction to Gibbs Free Energy 0.335720 Eh
Sum of electronic and zero-point Energies -1367.199985 Eh
Sum of electronic and thermal Energies -1367.174001 Eh
Sum of electronic and thermal Enthalpies -1367.173057 Eh
Sum of electronic and thermal Free Energies -1367.259059 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -3.5680 -2.8071 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3110 -151.6995 -164.5969 12.3686 -3.5580 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -1368.82200572 Eh

Energy Value Units
HF -1368.8220057 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7085 -3.5699 -2.7869 4.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5201 -152.4901 -165.0370 12.0928 -3.0255 -1.6510

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