GENERAL INFO

Title: /40 41_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474805
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BNO2
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: -580.207587874 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 -5.1644 0.4057 5.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3404 -77.6898 -75.7438 5.8953 4.7763 -3.8028

JOB |

Energies

Energy Value Units
SCF Done: -580.207587874 Eh
Zero-point correction 0.211746 Eh
Thermal correction to Energy 0.224517 Eh
Thermal correction to Enthalpy 0.225462 Eh
Thermal correction to Gibbs Free Energy 0.170876 Eh
Sum of electronic and zero-point Energies -579.995842 Eh
Sum of electronic and thermal Energies -579.983070 Eh
Sum of electronic and thermal Enthalpies -579.982126 Eh
Sum of electronic and thermal Free Energies -580.036712 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 -5.1645 0.4057 5.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3404 -77.6898 -75.7438 5.8953 4.7763 -3.8028

JOB |

Energies

Energy Value Units
SCF Done: -580.845705100 Eh

Energy Value Units
HF -580.8457051 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3984 -4.9055 0.4920 5.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0686 -77.6630 -76.1423 6.0992 5.1195 -3.7221

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