GENERAL INFO

Title: /134 134_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476911
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO2
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: -619.492474159 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5458 -2.2234 1.8320 2.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3607 -80.6880 -87.2479 -3.2914 -0.9965 6.0978

JOB |

Energies

Energy Value Units
SCF Done: -619.492474159 Eh
Zero-point correction 0.241937 Eh
Thermal correction to Energy 0.255860 Eh
Thermal correction to Enthalpy 0.256804 Eh
Thermal correction to Gibbs Free Energy 0.199158 Eh
Sum of electronic and zero-point Energies -619.250538 Eh
Sum of electronic and thermal Energies -619.236614 Eh
Sum of electronic and thermal Enthalpies -619.235670 Eh
Sum of electronic and thermal Free Energies -619.293316 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5458 -2.2234 1.8320 2.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3607 -80.6880 -87.2479 -3.2914 -0.9965 6.0978

JOB |

Energies

Energy Value Units
SCF Done: -620.170652854 Eh

Energy Value Units
HF -620.1706529 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -2.0085 1.6385 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8142 -80.9855 -87.8788 -2.8908 -1.2226 6.0068

Report data Creative Commons License
This HTML file Creative Commons License