GENERAL INFO

Title: /130 130_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476825
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO2P
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: -793.052260266 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2496 -1.7355 0.4283 4.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5544 -77.6844 -80.7923 -3.2077 8.1279 6.8314

JOB |

Energies

Energy Value Units
SCF Done: -793.052260266 Eh
Zero-point correction 0.233742 Eh
Thermal correction to Energy 0.249248 Eh
Thermal correction to Enthalpy 0.250192 Eh
Thermal correction to Gibbs Free Energy 0.190559 Eh
Sum of electronic and zero-point Energies -792.818519 Eh
Sum of electronic and thermal Energies -792.803013 Eh
Sum of electronic and thermal Enthalpies -792.802068 Eh
Sum of electronic and thermal Free Energies -792.861701 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2496 -1.7355 0.4283 4.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5544 -77.6844 -80.7923 -3.2077 8.1279 6.8314

JOB |

Energies

Energy Value Units
SCF Done: -793.680002251 Eh

Energy Value Units
HF -793.6800023 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4063 -1.5245 0.3418 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7197 -77.9518 -81.2119 -3.5580 8.4167 6.7723

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