GENERAL INFO

Title: /96 96_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476096
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H25BNO5
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: -965.118857701 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8187 3.3118 6.1059 7.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6128 -120.3914 -125.5414 -9.2914 -2.4172 -10.7608

JOB |

Energies

Energy Value Units
SCF Done: -965.118857701 Eh
Zero-point correction 0.387869 Eh
Thermal correction to Energy 0.410417 Eh
Thermal correction to Enthalpy 0.411362 Eh
Thermal correction to Gibbs Free Energy 0.332520 Eh
Sum of electronic and zero-point Energies -964.730988 Eh
Sum of electronic and thermal Energies -964.708440 Eh
Sum of electronic and thermal Enthalpies -964.707496 Eh
Sum of electronic and thermal Free Energies -964.786338 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8187 3.3118 6.1059 7.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6128 -120.3914 -125.5414 -9.2914 -2.4172 -10.7608

JOB |

Energies

Energy Value Units
SCF Done: -966.191171312 Eh

Energy Value Units
HF -966.1911713 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8358 3.3063 5.8922 7.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6245 -121.9067 -125.9699 -9.7583 -2.2015 -10.7057

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