GENERAL INFO

Title: /122 122_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476664
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H21BO4P
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: -1136.03667669 Eh

Spin

S^2

S**2 before annihilation = 0.7692

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4575 -0.4767 -2.2940 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3086 -109.6171 -116.7306 -4.3090 0.3360 -0.8393

JOB |

Energies

Energy Value Units
SCF Done: -1136.03667669 Eh
Zero-point correction 0.321528 Eh
Thermal correction to Energy 0.344758 Eh
Thermal correction to Enthalpy 0.345702 Eh
Thermal correction to Gibbs Free Energy 0.265453 Eh
Sum of electronic and zero-point Energies -1135.715149 Eh
Sum of electronic and thermal Energies -1135.691919 Eh
Sum of electronic and thermal Enthalpies -1135.690975 Eh
Sum of electronic and thermal Free Energies -1135.771223 Eh

Spin

S^2

S**2 before annihilation = 0.7692

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4575 -0.4767 -2.2940 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3086 -109.6170 -116.7306 -4.3090 0.3360 -0.8393

JOB |

Energies

Energy Value Units
SCF Done: -1137.06806452 Eh

Energy Value Units
HF -1137.0680645 Eh

Spin

S^2

S**2 before annihilation = 0.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4336 -0.3172 -2.1738 2.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4500 -111.2521 -117.1489 -3.7833 0.3058 -1.1503

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