GENERAL INFO

Title: /57 57_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475192
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H44BN2O
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: -1377.82862534 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 0.5693 -1.9141 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8523 -206.3451 -206.7383 3.3053 2.9871 2.3014

JOB |

Energies

Energy Value Units
SCF Done: -1377.82862534 Eh
Zero-point correction 0.683500 Eh
Thermal correction to Energy 0.720329 Eh
Thermal correction to Enthalpy 0.721274 Eh
Thermal correction to Gibbs Free Energy 0.614984 Eh
Sum of electronic and zero-point Energies -1377.145126 Eh
Sum of electronic and thermal Energies -1377.108296 Eh
Sum of electronic and thermal Enthalpies -1377.107352 Eh
Sum of electronic and thermal Free Energies -1377.213641 Eh

Spin

S^2

S**2 before annihilation = 0.7857

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 0.5693 -1.9141 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8523 -206.3451 -206.7383 3.3053 2.9871 2.3013

JOB |

Energies

Energy Value Units
SCF Done: -1379.29456564 Eh

Energy Value Units
HF -1379.2945656 Eh

Spin

S^2

S**2 before annihilation = 0.7849

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 0.5359 -1.9230 1.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2380 -208.2297 -208.7431 3.2789 2.3963 2.6434

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