GENERAL INFO

Title: /132 132_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476877
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H27BIN2O2
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: -1626.27559257 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2068 1.2257 1.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3604 -225.4583 -217.9320 7.7012 -6.8960 3.1666

JOB |

Energies

Energy Value Units
SCF Done: -1626.27559257 Eh
Zero-point correction 0.488817 Eh
Thermal correction to Energy 0.518310 Eh
Thermal correction to Enthalpy 0.519255 Eh
Thermal correction to Gibbs Free Energy 0.420102 Eh
Sum of electronic and zero-point Energies -1625.786776 Eh
Sum of electronic and thermal Energies -1625.757282 Eh
Sum of electronic and thermal Enthalpies -1625.756338 Eh
Sum of electronic and thermal Free Energies -1625.855490 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2068 1.2257 1.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3604 -225.4583 -217.9320 7.7012 -6.8961 3.1666

JOB |

Energies

Energy Value Units
SCF Done: -1627.70389317 Eh

Energy Value Units
HF -1627.7038932 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1979 -0.2144 1.3086 1.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8138 -226.5158 -217.9265 8.2467 -6.9925 3.1264

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