GENERAL INFO

Title: /102 102_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476214
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O2
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: -790.179731090 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -2.8151 -1.7319 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1398 -110.8624 -100.2857 1.7330 3.7704 2.3665

JOB |

Energies

Energy Value Units
SCF Done: -790.179731090 Eh
Zero-point correction 0.295718 Eh
Thermal correction to Energy 0.315338 Eh
Thermal correction to Enthalpy 0.316282 Eh
Thermal correction to Gibbs Free Energy 0.245088 Eh
Sum of electronic and zero-point Energies -789.884013 Eh
Sum of electronic and thermal Energies -789.864393 Eh
Sum of electronic and thermal Enthalpies -789.863449 Eh
Sum of electronic and thermal Free Energies -789.934643 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -2.8151 -1.7319 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1398 -110.8624 -100.2857 1.7330 3.7704 2.3665

JOB |

Energies

Energy Value Units
SCF Done: -791.038329100 Eh

Energy Value Units
HF -791.0383291 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 -2.8181 -1.7636 3.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2265 -111.7165 -100.8467 1.4015 3.6400 2.3581

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