GENERAL INFO

Title: /53 53_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475094
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN2O5
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: -1092.97201214 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -0.5814 -0.1531 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8011 -111.8331 -140.5518 -3.9683 5.0978 -9.3602

JOB |

Energies

Energy Value Units
SCF Done: -1092.97201214 Eh
Zero-point correction 0.348080 Eh
Thermal correction to Energy 0.372101 Eh
Thermal correction to Enthalpy 0.373045 Eh
Thermal correction to Gibbs Free Energy 0.290393 Eh
Sum of electronic and zero-point Energies -1092.623932 Eh
Sum of electronic and thermal Energies -1092.599912 Eh
Sum of electronic and thermal Enthalpies -1092.598967 Eh
Sum of electronic and thermal Free Energies -1092.681619 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -0.5814 -0.1531 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8011 -111.8331 -140.5518 -3.9683 5.0978 -9.3602

JOB |

Energies

Energy Value Units
SCF Done: -1094.18167331 Eh

Energy Value Units
HF -1094.1816733 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6246 -0.6178 -0.1468 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1956 -113.2802 -141.7157 -3.3665 4.9497 -9.3480

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