GENERAL INFO

Title: /92 92_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476017
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BNO2
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: -506.411470696 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5870 -2.1213 2.2844 4.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5456 -62.6310 -79.4278 7.5968 -16.9553 6.3875

JOB |

Energies

Energy Value Units
SCF Done: -506.411470696 Eh
Zero-point correction 0.241138 Eh
Thermal correction to Energy 0.255817 Eh
Thermal correction to Enthalpy 0.256761 Eh
Thermal correction to Gibbs Free Energy 0.197010 Eh
Sum of electronic and zero-point Energies -506.170332 Eh
Sum of electronic and thermal Energies -506.155653 Eh
Sum of electronic and thermal Enthalpies -506.154709 Eh
Sum of electronic and thermal Free Energies -506.214461 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5870 -2.1213 2.2844 4.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5456 -62.6310 -79.4278 7.5968 -16.9553 6.3875

JOB |

Energies

Energy Value Units
SCF Done: -506.980183324 Eh

Energy Value Units
HF -506.9801833 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4693 -1.9169 2.1068 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9325 -63.4407 -80.0236 7.6353 -16.7720 6.3636

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