GENERAL INFO

Title: /100 100_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474114
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: -886.589208397 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 1.8278 2.1605 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7278 -79.9634 -89.4696 8.1635 0.5228 -2.9690

JOB |

Energies

Energy Value Units
SCF Done: -886.589208397 Eh
Zero-point correction 0.269808 Eh
Thermal correction to Energy 0.289544 Eh
Thermal correction to Enthalpy 0.290488 Eh
Thermal correction to Gibbs Free Energy 0.219446 Eh
Sum of electronic and zero-point Energies -886.319401 Eh
Sum of electronic and thermal Energies -886.299664 Eh
Sum of electronic and thermal Enthalpies -886.298720 Eh
Sum of electronic and thermal Free Energies -886.369763 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 1.8278 2.1605 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7278 -79.9634 -89.4696 8.1635 0.5228 -2.9690

JOB |

Energies

Energy Value Units
SCF Done: -887.354301483 Eh

Energy Value Units
HF -887.3543015 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1519 1.7405 2.1110 2.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7466 -80.6670 -89.8073 7.7998 1.0974 -2.9776

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