GENERAL INFO

Title: /34 34_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474641
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BNO4
Calculation type: Geometry optimization Minimum
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: -962.534472760 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3799 0.1964 1.0466 1.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5038 -109.8963 -121.7643 -7.4813 -7.6131 -4.9466

JOB |

Energies

Energy Value Units
SCF Done: -962.534472760 Eh
Zero-point correction 0.325544 Eh
Thermal correction to Energy 0.347567 Eh
Thermal correction to Enthalpy 0.348511 Eh
Thermal correction to Gibbs Free Energy 0.270103 Eh
Sum of electronic and zero-point Energies -962.208929 Eh
Sum of electronic and thermal Energies -962.186906 Eh
Sum of electronic and thermal Enthalpies -962.185961 Eh
Sum of electronic and thermal Free Energies -962.264370 Eh

Spin

S^2

S**2 before annihilation = 0.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3799 0.1964 1.0466 1.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5038 -109.8963 -121.7643 -7.4813 -7.6131 -4.9466

JOB |

Energies

Energy Value Units
SCF Done: -963.593675312 Eh

Energy Value Units
HF -963.5936753 Eh

Spin

S^2

S**2 before annihilation = 0.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5366 0.0812 1.1485 1.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7183 -110.2904 -123.2577 -7.8342 -7.7649 -4.8417

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