GENERAL INFO

Title: /123 123_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476687
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: -1501.71796996 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2656 6.3835 3.0159 8.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2865 -218.2216 -199.0947 3.1329 5.8475 -3.7611

JOB |

Energies

Energy Value Units
SCF Done: -1501.71796996 Eh
Zero-point correction 0.565042 Eh
Thermal correction to Energy 0.596447 Eh
Thermal correction to Enthalpy 0.597391 Eh
Thermal correction to Gibbs Free Energy 0.499715 Eh
Sum of electronic and zero-point Energies -1501.152928 Eh
Sum of electronic and thermal Energies -1501.121523 Eh
Sum of electronic and thermal Enthalpies -1501.120579 Eh
Sum of electronic and thermal Free Energies -1501.218255 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2656 6.3835 3.0159 8.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2866 -218.2216 -199.0948 3.1329 5.8475 -3.7611

JOB |

Energies

Energy Value Units
SCF Done: -1502.99127203 Eh

Energy Value Units
HF -1502.991272 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 6.3009 2.9315 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8763 -219.7912 -200.3126 3.3530 5.8308 -4.0675

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