GENERAL INFO

Title: /133 133_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476894
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H26BIN2
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: -1475.53929038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5779 -7.0736 -3.1247 7.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9329 -208.8250 -193.0643 -3.3916 -1.1119 -11.6952

JOB |

Energies

Energy Value Units
SCF Done: -1475.53929038 Eh
Zero-point correction 0.472134 Eh
Thermal correction to Energy 0.497956 Eh
Thermal correction to Enthalpy 0.498900 Eh
Thermal correction to Gibbs Free Energy 0.413912 Eh
Sum of electronic and zero-point Energies -1475.067156 Eh
Sum of electronic and thermal Energies -1475.041334 Eh
Sum of electronic and thermal Enthalpies -1475.040390 Eh
Sum of electronic and thermal Free Energies -1475.125378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5779 -7.0736 -3.1247 7.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9328 -208.8250 -193.0643 -3.3916 -1.1119 -11.6952

JOB |

Energies

Energy Value Units
SCF Done: -1476.78214268 Eh

Energy Value Units
HF -1476.7821427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6235 -7.0035 -2.9944 7.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2198 -210.0962 -193.5555 -3.7720 -1.1373 -11.6179

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