GENERAL INFO

Title: /108 108_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476348
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H25BIN2O4
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: -1775.40399558 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 -2.6536 -3.8660 4.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0346 -231.2999 -200.6404 -4.9526 -2.1863 -13.2854

JOB |

Energies

Energy Value Units
SCF Done: -1775.40399558 Eh
Zero-point correction 0.474534 Eh
Thermal correction to Energy 0.507464 Eh
Thermal correction to Enthalpy 0.508408 Eh
Thermal correction to Gibbs Free Energy 0.404584 Eh
Sum of electronic and zero-point Energies -1774.929462 Eh
Sum of electronic and thermal Energies -1774.896532 Eh
Sum of electronic and thermal Enthalpies -1774.895588 Eh
Sum of electronic and thermal Free Energies -1774.999412 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 -2.6536 -3.8660 4.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0345 -231.2999 -200.6404 -4.9526 -2.1863 -13.2854

JOB |

Energies

Energy Value Units
SCF Done: -1777.00822610 Eh

Energy Value Units
HF -1777.0082261 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 -2.6361 -3.8796 4.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3698 -232.8142 -202.4916 -5.8905 -1.7581 -14.1643

Report data Creative Commons License
This HTML file Creative Commons License