GENERAL INFO

Title: /72 72_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475557
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN3O2
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: -766.964928489 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 2.2309 1.5756 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1543 -96.9588 -93.9389 -6.8798 -7.4881 -6.6023

JOB |

Energies

Energy Value Units
SCF Done: -766.964928489 Eh
Zero-point correction 0.259098 Eh
Thermal correction to Energy 0.275099 Eh
Thermal correction to Enthalpy 0.276043 Eh
Thermal correction to Gibbs Free Energy 0.215008 Eh
Sum of electronic and zero-point Energies -766.705831 Eh
Sum of electronic and thermal Energies -766.689829 Eh
Sum of electronic and thermal Enthalpies -766.688885 Eh
Sum of electronic and thermal Free Energies -766.749920 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 2.2309 1.5756 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1543 -96.9588 -93.9389 -6.8798 -7.4881 -6.6023

JOB |

Energies

Energy Value Units
SCF Done: -767.804928601 Eh

Energy Value Units
HF -767.8049286 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4047 2.3546 1.6320 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0748 -97.5372 -94.8506 -7.1296 -7.8926 -7.0514

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