GENERAL INFO

Title: /77 77_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475640
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H34B3N6O4
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: -1485.18009975 Eh

Spin

S^2

S**2 before annihilation = 0.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 -2.6481 -2.2480 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1364 -183.2555 -199.6257 2.8988 -4.5225 5.3055

JOB |

Energies

Energy Value Units
SCF Done: -1485.18009975 Eh
Zero-point correction 0.555332 Eh
Thermal correction to Energy 0.590766 Eh
Thermal correction to Enthalpy 0.591710 Eh
Thermal correction to Gibbs Free Energy 0.485369 Eh
Sum of electronic and zero-point Energies -1484.624768 Eh
Sum of electronic and thermal Energies -1484.589334 Eh
Sum of electronic and thermal Enthalpies -1484.588390 Eh
Sum of electronic and thermal Free Energies -1484.694731 Eh

Spin

S^2

S**2 before annihilation = 0.7699

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 -2.6481 -2.2480 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1364 -183.2556 -199.6257 2.8988 -4.5225 5.3056

JOB |

Energies

Energy Value Units
SCF Done: -1486.79465735 Eh

Energy Value Units
HF -1486.7946573 Eh

Spin

S^2

S**2 before annihilation = 0.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 -2.5822 -2.1486 3.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1043 -184.4359 -201.1166 2.6709 -4.4302 5.2400

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