GENERAL INFO

Title: /113 1tay_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476464
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN3O
Calculation type: Geometry optimization TS
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: -539.437108395 Eh

Spin

S^2

S**2 before annihilation = 0.7886

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4707 2.3054 -0.8605 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1989 -65.1218 -80.7590 4.3624 0.4403 2.7311

JOB |

Energies

Energy Value Units
SCF Done: -539.437108395 Eh
Zero-point correction 0.225180 Eh
Thermal correction to Energy 0.239231 Eh
Thermal correction to Enthalpy 0.240175 Eh
Thermal correction to Gibbs Free Energy 0.181775 Eh
Sum of electronic and zero-point Energies -539.211929 Eh
Sum of electronic and thermal Energies -539.197877 Eh
Sum of electronic and thermal Enthalpies -539.196933 Eh
Sum of electronic and thermal Free Energies -539.255333 Eh

Spin

S^2

S**2 before annihilation = 0.7886

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4707 2.3054 -0.8605 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1989 -65.1218 -80.7590 4.3624 0.4403 2.7311

JOB |

Energies

Energy Value Units
SCF Done: -540.030784448 Eh

Energy Value Units
HF -540.0307844 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 2.3532 -0.8102 2.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8681 -65.6899 -81.4651 4.4932 0.5075 2.4688

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