GENERAL INFO

Title: /95 95_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476070
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO2
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: -623.015579808 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -7.7512 0.1821 7.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3879 -100.2153 -88.0443 1.0316 -3.1934 -1.7714

JOB |

Energies

Energy Value Units
SCF Done: -623.015579808 Eh
Zero-point correction 0.310047 Eh
Thermal correction to Energy 0.326262 Eh
Thermal correction to Enthalpy 0.327207 Eh
Thermal correction to Gibbs Free Energy 0.264472 Eh
Sum of electronic and zero-point Energies -622.705533 Eh
Sum of electronic and thermal Energies -622.689317 Eh
Sum of electronic and thermal Enthalpies -622.688373 Eh
Sum of electronic and thermal Free Energies -622.751108 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -7.7512 0.1821 7.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3879 -100.2153 -88.0443 1.0316 -3.1934 -1.7714

JOB |

Energies

Energy Value Units
SCF Done: -623.702290289 Eh

Energy Value Units
HF -623.7022903 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -7.6004 0.2377 7.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4073 -100.4983 -88.7973 1.1738 -3.4036 -1.7828

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