GENERAL INFO

Title: /102 102_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476634
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: -790.204855294 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4287 -0.8596 -0.8959 5.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2706 -113.3141 -101.0656 -0.8619 -0.9316 10.3624

JOB |

Energies

Energy Value Units
SCF Done: -790.204855294 Eh
Zero-point correction 0.299009 Eh
Thermal correction to Energy 0.316385 Eh
Thermal correction to Enthalpy 0.317329 Eh
Thermal correction to Gibbs Free Energy 0.253956 Eh
Sum of electronic and zero-point Energies -789.905847 Eh
Sum of electronic and thermal Energies -789.888471 Eh
Sum of electronic and thermal Enthalpies -789.887527 Eh
Sum of electronic and thermal Free Energies -789.950900 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4287 -0.8596 -0.8959 5.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2706 -113.3141 -101.0656 -0.8619 -0.9316 10.3624

JOB |

Energies

Energy Value Units
SCF Done: -791.060208104 Eh

Energy Value Units
HF -791.0602081 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2190 -1.0988 -0.7933 5.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3337 -114.3453 -101.7413 -0.5095 -1.0072 10.4986

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