GENERAL INFO

Title: /15 15_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474222
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16B2N5
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: -637.271080076 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3258 -0.2759 0.0126 8.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4693 -98.7373 -86.4084 11.6704 -1.1515 3.4113

JOB |

Energies

Energy Value Units
SCF Done: -637.271080076 Eh
Zero-point correction 0.257129 Eh
Thermal correction to Energy 0.273454 Eh
Thermal correction to Enthalpy 0.274398 Eh
Thermal correction to Gibbs Free Energy 0.209263 Eh
Sum of electronic and zero-point Energies -637.013951 Eh
Sum of electronic and thermal Energies -636.997626 Eh
Sum of electronic and thermal Enthalpies -636.996682 Eh
Sum of electronic and thermal Free Energies -637.061817 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3258 -0.2759 0.0126 8.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4693 -98.7373 -86.4084 11.6704 -1.1515 3.4113

JOB |

Energies

Energy Value Units
SCF Done: -637.963381469 Eh

Energy Value Units
HF -637.9633815 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1769 -0.3390 0.0144 8.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5688 -99.4608 -87.3826 11.4579 -1.1170 3.4971

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