GENERAL INFO

Title: /108 108_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476349
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: -1775.42915769 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9555 4.4772 0.4080 8.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2237 -217.6493 -226.4221 2.8980 -6.2349 14.0491

JOB |

Energies

Energy Value Units
SCF Done: -1775.42915769 Eh
Zero-point correction 0.475659 Eh
Thermal correction to Energy 0.508511 Eh
Thermal correction to Enthalpy 0.509455 Eh
Thermal correction to Gibbs Free Energy 0.406081 Eh
Sum of electronic and zero-point Energies -1774.953499 Eh
Sum of electronic and thermal Energies -1774.920647 Eh
Sum of electronic and thermal Enthalpies -1774.919702 Eh
Sum of electronic and thermal Free Energies -1775.023077 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9555 4.4772 0.4080 8.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2237 -217.6493 -226.4221 2.8980 -6.2349 14.0491

JOB |

Energies

Energy Value Units
SCF Done: -1777.02997626 Eh

Energy Value Units
HF -1777.0299763 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9651 4.4090 0.5191 8.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0550 -219.8244 -228.2362 2.0412 -5.7836 14.6276

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