GENERAL INFO

Title: /113 1tay_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476450
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: -539.467061064 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8631 4.5407 -1.6446 4.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -66.0346 -79.7503 5.4782 -0.8289 7.6144

JOB |

Energies

Energy Value Units
SCF Done: -539.467061064 Eh
Zero-point correction 0.227832 Eh
Thermal correction to Energy 0.241482 Eh
Thermal correction to Enthalpy 0.242426 Eh
Thermal correction to Gibbs Free Energy 0.186402 Eh
Sum of electronic and zero-point Energies -539.239230 Eh
Sum of electronic and thermal Energies -539.225579 Eh
Sum of electronic and thermal Enthalpies -539.224635 Eh
Sum of electronic and thermal Free Energies -539.280659 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8632 4.5407 -1.6446 4.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6801 -66.0346 -79.7503 5.4782 -0.8289 7.6144

JOB |

Energies

Energy Value Units
SCF Done: -540.058914450 Eh

Energy Value Units
HF -540.0589145 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 4.4152 -1.5214 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9925 -66.4688 -80.2594 5.3437 -0.6572 7.4660

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