GENERAL INFO

Title: /100 100_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474113
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BNO3P
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: -886.589761803 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9212 0.6844 2.4992 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7464 -78.4992 -88.1136 1.3263 1.2490 -1.9899

JOB |

Energies

Energy Value Units
SCF Done: -886.589761803 Eh
Zero-point correction 0.272783 Eh
Thermal correction to Energy 0.292128 Eh
Thermal correction to Enthalpy 0.293072 Eh
Thermal correction to Gibbs Free Energy 0.223085 Eh
Sum of electronic and zero-point Energies -886.316979 Eh
Sum of electronic and thermal Energies -886.297634 Eh
Sum of electronic and thermal Enthalpies -886.296690 Eh
Sum of electronic and thermal Free Energies -886.366677 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9212 0.6844 2.4992 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7464 -78.4992 -88.1136 1.3263 1.2490 -1.9899

JOB |

Energies

Energy Value Units
SCF Done: -887.355613522 Eh

Energy Value Units
HF -887.3556135 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7210 0.7274 2.4034 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6819 -79.3446 -88.5223 1.3152 1.4546 -1.9405

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