GENERAL INFO

Title: /138 138_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C20H34BN2O6
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: -1366.87298066 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2642 -1.8797 1.2467 3.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8160 -166.2975 -185.8549 2.0774 5.8340 6.1650

JOB |

Energies

Energy Value Units
SCF Done: -1366.87298066 Eh
Zero-point correction 0.538866 Eh
Thermal correction to Energy 0.570666 Eh
Thermal correction to Enthalpy 0.571610 Eh
Thermal correction to Gibbs Free Energy 0.475074 Eh
Sum of electronic and zero-point Energies -1366.334115 Eh
Sum of electronic and thermal Energies -1366.302315 Eh
Sum of electronic and thermal Enthalpies -1366.301371 Eh
Sum of electronic and thermal Free Energies -1366.397907 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2642 -1.8797 1.2467 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8159 -166.2975 -185.8549 2.0774 5.8340 6.1650

JOB |

Energies

Energy Value Units
SCF Done: -1368.37678996 Eh

Energy Value Units
HF -1368.37679 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3933 -1.7570 1.2438 3.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5034 -167.7427 -186.5751 1.6360 5.4923 6.6410

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