GENERAL INFO

Title: /142 142_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477096
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: -1846.77398317 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 -1.2876 2.3158 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4639 -251.7220 -248.9300 2.0138 -16.4557 -5.2706

JOB |

Energies

Energy Value Units
SCF Done: -1846.77398317 Eh
Zero-point correction 0.660061 Eh
Thermal correction to Energy 0.699700 Eh
Thermal correction to Enthalpy 0.700644 Eh
Thermal correction to Gibbs Free Energy 0.582786 Eh
Sum of electronic and zero-point Energies -1846.113922 Eh
Sum of electronic and thermal Energies -1846.074283 Eh
Sum of electronic and thermal Enthalpies -1846.073339 Eh
Sum of electronic and thermal Free Energies -1846.191197 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 -1.2876 2.3158 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4640 -251.7221 -248.9300 2.0137 -16.4557 -5.2706

JOB |

Energies

Energy Value Units
SCF Done: -1848.40586638 Eh

Energy Value Units
HF -1848.4058664 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 -1.3584 2.3858 2.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8524 -253.4058 -250.8710 2.4726 -16.9632 -4.9466

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