GENERAL INFO

Title: /95 95_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476065
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BNO3
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: -736.244336570 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -4.1769 -1.1238 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4579 -109.1960 -99.7616 -11.0652 -8.7412 -4.8285

JOB |

Energies

Energy Value Units
SCF Done: -736.244336570 Eh
Zero-point correction 0.321167 Eh
Thermal correction to Energy 0.338847 Eh
Thermal correction to Enthalpy 0.339791 Eh
Thermal correction to Gibbs Free Energy 0.272421 Eh
Sum of electronic and zero-point Energies -735.923169 Eh
Sum of electronic and thermal Energies -735.905489 Eh
Sum of electronic and thermal Enthalpies -735.904545 Eh
Sum of electronic and thermal Free Energies -735.971915 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -4.1769 -1.1238 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4579 -109.1960 -99.7616 -11.0652 -8.7412 -4.8285

JOB |

Energies

Energy Value Units
SCF Done: -737.059380321 Eh

Energy Value Units
HF -737.0593803 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3052 -4.1149 -1.1721 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2803 -109.3147 -100.5923 -10.8991 -8.8498 -4.6677

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