GENERAL INFO

Title: /97 97_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476111
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO3
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: -775.570843361 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3734 -2.2402 -1.7114 5.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0223 -96.6103 -112.7314 0.5820 -4.0408 0.1954

JOB |

Energies

Energy Value Units
SCF Done: -775.570843361 Eh
Zero-point correction 0.352768 Eh
Thermal correction to Energy 0.370095 Eh
Thermal correction to Enthalpy 0.371039 Eh
Thermal correction to Gibbs Free Energy 0.308258 Eh
Sum of electronic and zero-point Energies -775.218075 Eh
Sum of electronic and thermal Energies -775.200749 Eh
Sum of electronic and thermal Enthalpies -775.199805 Eh
Sum of electronic and thermal Free Energies -775.262586 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3734 -2.2402 -1.7114 5.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0223 -96.6103 -112.7314 0.5820 -4.0408 0.1954

JOB |

Energies

Energy Value Units
SCF Done: -776.424485582 Eh

Energy Value Units
HF -776.4244856 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3387 -2.1354 -1.7177 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6030 -97.4094 -113.2750 0.1181 -4.1932 0.0870

Report data Creative Commons License
This HTML file Creative Commons License