GENERAL INFO

Title: /131 131_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476849
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BO4P
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: -1100.43273735 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7160 -1.3335 -2.0561 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9068 -97.5524 -122.0614 0.6516 -8.1675 -2.0745

JOB |

Energies

Energy Value Units
SCF Done: -1100.43273735 Eh
Zero-point correction 0.357042 Eh
Thermal correction to Energy 0.381453 Eh
Thermal correction to Enthalpy 0.382397 Eh
Thermal correction to Gibbs Free Energy 0.300618 Eh
Sum of electronic and zero-point Energies -1100.075695 Eh
Sum of electronic and thermal Energies -1100.051285 Eh
Sum of electronic and thermal Enthalpies -1100.050341 Eh
Sum of electronic and thermal Free Energies -1100.132119 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7160 -1.3335 -2.0561 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9068 -97.5524 -122.0614 0.6516 -8.1675 -2.0745

JOB |

Energies

Energy Value Units
SCF Done: -1101.40645811 Eh

Energy Value Units
HF -1101.4064581 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8121 -1.3474 -1.8145 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3519 -98.8630 -122.5098 0.3765 -8.6512 -1.7738

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