GENERAL INFO

Title: /34 34_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474642
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: -962.473349590 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5510 7.0933 -4.3580 8.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0184 -113.0468 -125.1070 0.0963 -6.6126 -2.6910

JOB |

Energies

Energy Value Units
SCF Done: -962.473349590 Eh
Zero-point correction 0.323177 Eh
Thermal correction to Energy 0.345116 Eh
Thermal correction to Enthalpy 0.346061 Eh
Thermal correction to Gibbs Free Energy 0.266422 Eh
Sum of electronic and zero-point Energies -962.150173 Eh
Sum of electronic and thermal Energies -962.128233 Eh
Sum of electronic and thermal Enthalpies -962.127289 Eh
Sum of electronic and thermal Free Energies -962.206928 Eh

Spin

S^2

S**2 before annihilation = 0.7604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5510 7.0933 -4.3581 8.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0184 -113.0468 -125.1070 0.0963 -6.6127 -2.6911

JOB |

Energies

Energy Value Units
SCF Done: -963.534819396 Eh

Energy Value Units
HF -963.5348194 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 7.0622 -4.3351 8.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6779 -114.2111 -126.2373 0.3890 -7.0533 -3.1249

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