GENERAL INFO

Title: /108 108_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476344
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H21BN2O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1246.85911904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -6.8021 -1.7386 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3287 -148.6592 -157.5235 4.0989 -1.0748 -12.0781

JOB |

Energies

Energy Value Units
SCF Done: -1246.85911904 Eh
Zero-point correction 0.393572 Eh
Thermal correction to Energy 0.418511 Eh
Thermal correction to Enthalpy 0.419456 Eh
Thermal correction to Gibbs Free Energy 0.336501 Eh
Sum of electronic and zero-point Energies -1246.465548 Eh
Sum of electronic and thermal Energies -1246.440608 Eh
Sum of electronic and thermal Enthalpies -1246.439663 Eh
Sum of electronic and thermal Free Energies -1246.522618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -6.8021 -1.7386 7.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3287 -148.6593 -157.5235 4.0990 -1.0748 -12.0781

JOB |

Energies

Energy Value Units
SCF Done: -1248.21155255 Eh

Energy Value Units
HF -1248.2115526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7213 -6.7172 -1.7791 7.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4741 -150.1119 -158.8024 3.6698 -0.6674 -12.4703

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