GENERAL INFO

Title: /121 121_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476645
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BO3P
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: -1173.94417870 Eh

Spin

S^2

S**2 before annihilation = 0.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 4.0419 0.4612 4.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8834 -113.9314 -121.3072 -2.3111 -1.5861 -2.4040

JOB |

Energies

Energy Value Units
SCF Done: -1173.94417870 Eh
Zero-point correction 0.318907 Eh
Thermal correction to Energy 0.340049 Eh
Thermal correction to Enthalpy 0.340993 Eh
Thermal correction to Gibbs Free Energy 0.265524 Eh
Sum of electronic and zero-point Energies -1173.625272 Eh
Sum of electronic and thermal Energies -1173.604130 Eh
Sum of electronic and thermal Enthalpies -1173.603186 Eh
Sum of electronic and thermal Free Energies -1173.678654 Eh

Spin

S^2

S**2 before annihilation = 0.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 4.0419 0.4612 4.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8835 -113.9315 -121.3072 -2.3111 -1.5861 -2.4040

JOB |

Energies

Energy Value Units
SCF Done: -1174.99758176 Eh

Energy Value Units
HF -1174.9975818 Eh

Spin

S^2

S**2 before annihilation = 0.7680

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0842 3.8178 0.4122 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1421 -114.5813 -122.2539 -2.2102 -1.0831 -2.0406

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