GENERAL INFO

Title: /113 1tay_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476463
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN3O
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: -539.456411630 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 -1.3564 0.3789 1.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2639 -70.5273 -75.6349 1.5079 -2.6133 9.8064

JOB |

Energies

Energy Value Units
SCF Done: -539.456411630 Eh
Zero-point correction 0.225358 Eh
Thermal correction to Energy 0.240573 Eh
Thermal correction to Enthalpy 0.241517 Eh
Thermal correction to Gibbs Free Energy 0.180530 Eh
Sum of electronic and zero-point Energies -539.231053 Eh
Sum of electronic and thermal Energies -539.215839 Eh
Sum of electronic and thermal Enthalpies -539.214895 Eh
Sum of electronic and thermal Free Energies -539.275881 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 -1.3564 0.3789 1.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2639 -70.5273 -75.6349 1.5079 -2.6133 9.8064

JOB |

Energies

Energy Value Units
SCF Done: -540.051255536 Eh

Energy Value Units
HF -540.0512555 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 -1.4450 0.2583 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1095 -71.0228 -76.4681 1.2164 -2.8014 9.6676

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