GENERAL INFO

Title: /123 123_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476686
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H34BIN
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: -1501.74334141 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4604 -2.4953 -0.4865 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2375 -210.9660 -204.0050 -10.4782 0.0761 4.3116

JOB |

Energies

Energy Value Units
SCF Done: -1501.74334141 Eh
Zero-point correction 0.565249 Eh
Thermal correction to Energy 0.596452 Eh
Thermal correction to Enthalpy 0.597396 Eh
Thermal correction to Gibbs Free Energy 0.500376 Eh
Sum of electronic and zero-point Energies -1501.178092 Eh
Sum of electronic and thermal Energies -1501.146890 Eh
Sum of electronic and thermal Enthalpies -1501.145945 Eh
Sum of electronic and thermal Free Energies -1501.242965 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4604 -2.4953 -0.4864 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2375 -210.9660 -204.0050 -10.4782 0.0761 4.3116

JOB |

Energies

Energy Value Units
SCF Done: -1503.01876783 Eh

Energy Value Units
HF -1503.0187678 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4244 -2.5724 -0.4113 6.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1337 -212.3411 -205.0897 -10.5370 0.1537 4.2485

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