GENERAL INFO

Title: /98 98_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476132
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H31BNO5
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: -1082.95610329 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6005 2.8990 6.6270 9.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1035 -142.4301 -145.5479 -4.0247 -10.6351 -1.4039

JOB |

Energies

Energy Value Units
SCF Done: -1082.95610329 Eh
Zero-point correction 0.469828 Eh
Thermal correction to Energy 0.495159 Eh
Thermal correction to Enthalpy 0.496103 Eh
Thermal correction to Gibbs Free Energy 0.412351 Eh
Sum of electronic and zero-point Energies -1082.486276 Eh
Sum of electronic and thermal Energies -1082.460945 Eh
Sum of electronic and thermal Enthalpies -1082.460000 Eh
Sum of electronic and thermal Free Energies -1082.543752 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6005 2.8990 6.6270 9.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1035 -142.4301 -145.5479 -4.0247 -10.6351 -1.4039

JOB |

Energies

Energy Value Units
SCF Done: -1084.15194608 Eh

Energy Value Units
HF -1084.1519461 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6728 2.8139 6.5981 9.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8326 -144.3351 -146.0639 -4.0599 -10.4343 -1.1552

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