GENERAL INFO

Title: /48 48_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474966
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H36BN2O2
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: -1334.00261497 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7457 -2.5083 1.6365 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6275 -184.8478 -179.4207 -11.8546 4.0351 -6.6006

JOB |

Energies

Energy Value Units
SCF Done: -1334.00261497 Eh
Zero-point correction 0.582011 Eh
Thermal correction to Energy 0.617518 Eh
Thermal correction to Enthalpy 0.618462 Eh
Thermal correction to Gibbs Free Energy 0.511589 Eh
Sum of electronic and zero-point Energies -1333.420604 Eh
Sum of electronic and thermal Energies -1333.385097 Eh
Sum of electronic and thermal Enthalpies -1333.384153 Eh
Sum of electronic and thermal Free Energies -1333.491026 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7457 -2.5083 1.6365 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6275 -184.8478 -179.4207 -11.8546 4.0351 -6.6006

JOB |

Energies

Energy Value Units
SCF Done: -1335.43176624 Eh

Energy Value Units
HF -1335.4317662 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 -2.3562 1.4834 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2469 -186.1578 -180.8761 -12.1219 3.8238 -6.1142

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