GENERAL INFO

Title: /43 43_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474874
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H21BNO4
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: -925.710225216 Eh

Spin

S^2

S**2 before annihilation = 0.7857

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 1.5122 0.8320 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7003 -109.8740 -121.5543 2.7061 -9.3617 0.1124

JOB |

Energies

Energy Value Units
SCF Done: -925.710225216 Eh
Zero-point correction 0.342444 Eh
Thermal correction to Energy 0.364154 Eh
Thermal correction to Enthalpy 0.365098 Eh
Thermal correction to Gibbs Free Energy 0.287945 Eh
Sum of electronic and zero-point Energies -925.367782 Eh
Sum of electronic and thermal Energies -925.346072 Eh
Sum of electronic and thermal Enthalpies -925.345128 Eh
Sum of electronic and thermal Free Energies -925.422280 Eh

Spin

S^2

S**2 before annihilation = 0.7857

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 1.5122 0.8321 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7002 -109.8740 -121.5542 2.7061 -9.3617 0.1124

JOB |

Energies

Energy Value Units
SCF Done: -926.729836628 Eh

Energy Value Units
HF -926.7298366 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0160 1.3704 0.6829 1.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6776 -110.4286 -122.8107 2.8727 -9.5923 0.6485

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