GENERAL INFO

Title: /110 110_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476389
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H26BN3O
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: -1269.45223135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9838 -3.1330 -2.7167 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2874 -181.5076 -186.7026 4.1332 -2.6133 -9.3277

JOB |

Energies

Energy Value Units
SCF Done: -1269.45223135 Eh
Zero-point correction 0.472593 Eh
Thermal correction to Energy 0.498296 Eh
Thermal correction to Enthalpy 0.499240 Eh
Thermal correction to Gibbs Free Energy 0.413680 Eh
Sum of electronic and zero-point Energies -1268.979638 Eh
Sum of electronic and thermal Energies -1268.953935 Eh
Sum of electronic and thermal Enthalpies -1268.952991 Eh
Sum of electronic and thermal Free Energies -1269.038551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9838 -3.1330 -2.7167 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2876 -181.5076 -186.7026 4.1332 -2.6133 -9.3277

JOB |

Energies

Energy Value Units
SCF Done: -1270.79775999 Eh

Energy Value Units
HF -1270.79776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 -3.1418 -2.5307 4.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0187 -181.6581 -187.1684 4.3067 -2.7987 -9.5039

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