GENERAL INFO

Title: /98 98_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476134
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H32BN2O
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: -761.504456043 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0585 4.7129 1.9574 7.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1037 -132.1089 -117.7408 5.8300 3.5981 -7.0223

JOB |

Energies

Energy Value Units
SCF Done: -761.504456043 Eh
Zero-point correction 0.459647 Eh
Thermal correction to Energy 0.481577 Eh
Thermal correction to Enthalpy 0.482521 Eh
Thermal correction to Gibbs Free Energy 0.406984 Eh
Sum of electronic and zero-point Energies -761.044809 Eh
Sum of electronic and thermal Energies -761.022879 Eh
Sum of electronic and thermal Enthalpies -761.021935 Eh
Sum of electronic and thermal Free Energies -761.097472 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0585 4.7129 1.9574 7.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1037 -132.1089 -117.7408 5.8300 3.5981 -7.0223

JOB |

Energies

Energy Value Units
SCF Done: -762.330790757 Eh

Energy Value Units
HF -762.3307908 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8984 4.6748 1.8763 7.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7351 -132.7597 -118.3974 5.4555 3.7970 -6.8504

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