GENERAL INFO

Title: /142 142_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477093
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C38H38BIN
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: -1846.67115555 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 2.8547 -2.6173 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4184 -253.7961 -257.5302 -7.8577 0.4877 4.3135

JOB |

Energies

Energy Value Units
SCF Done: -1846.67115555 Eh
Zero-point correction 0.658882 Eh
Thermal correction to Energy 0.698418 Eh
Thermal correction to Enthalpy 0.699362 Eh
Thermal correction to Gibbs Free Energy 0.583980 Eh
Sum of electronic and zero-point Energies -1846.012274 Eh
Sum of electronic and thermal Energies -1845.972738 Eh
Sum of electronic and thermal Enthalpies -1845.971794 Eh
Sum of electronic and thermal Free Energies -1846.087175 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8803 2.8547 -2.6173 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4184 -253.7961 -257.5302 -7.8577 0.4877 4.3135

JOB |

Energies

Energy Value Units
SCF Done: -1848.30065216 Eh

Energy Value Units
HF -1848.3006522 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7353 2.9290 -2.6604 8.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0124 -256.0864 -258.6417 -8.4306 0.3834 4.6030

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