GENERAL INFO

Title: /104 104_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476272
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H26BN4O5
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: -1282.05286630 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6120 -5.3117 2.5185 12.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7484 -166.8424 -156.1106 19.2006 -13.3457 2.0037

JOB |

Energies

Energy Value Units
SCF Done: -1282.05286630 Eh
Zero-point correction 0.434895 Eh
Thermal correction to Energy 0.465233 Eh
Thermal correction to Enthalpy 0.466177 Eh
Thermal correction to Gibbs Free Energy 0.369638 Eh
Sum of electronic and zero-point Energies -1281.617971 Eh
Sum of electronic and thermal Energies -1281.587633 Eh
Sum of electronic and thermal Enthalpies -1281.586689 Eh
Sum of electronic and thermal Free Energies -1281.683229 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6120 -5.3117 2.5185 12.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7484 -166.8425 -156.1106 19.2006 -13.3458 2.0037

JOB |

Energies

Energy Value Units
SCF Done: -1283.46634279 Eh

Energy Value Units
HF -1283.4663428 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6176 -5.4294 2.6723 12.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3945 -168.9387 -157.2621 19.8050 -13.9487 2.3238

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