GENERAL INFO

Title: /132 132_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476865
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H30BN2O6
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: -1592.84311733 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 1.6077 0.0819 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6540 -186.3081 -219.0015 8.7809 -8.0548 5.1776

JOB |

Energies

Energy Value Units
SCF Done: -1592.84311733 Eh
Zero-point correction 0.533069 Eh
Thermal correction to Energy 0.566728 Eh
Thermal correction to Enthalpy 0.567672 Eh
Thermal correction to Gibbs Free Energy 0.460140 Eh
Sum of electronic and zero-point Energies -1592.310048 Eh
Sum of electronic and thermal Energies -1592.276390 Eh
Sum of electronic and thermal Enthalpies -1592.275445 Eh
Sum of electronic and thermal Free Energies -1592.382977 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 1.6077 0.0819 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6539 -186.3081 -219.0015 8.7809 -8.0548 5.1776

JOB |

Energies

Energy Value Units
SCF Done: -1594.58151738 Eh

Energy Value Units
HF -1594.5815174 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1265 1.3519 0.0179 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6133 -188.0474 -219.2297 8.2035 -8.2437 5.8969

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