GENERAL INFO

Title: /60 60_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475275
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.20185143 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0161 -4.5636 3.1606 5.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2308 -173.9016 -177.4064 -6.9122 6.7022 6.6728

JOB |

Energies

Energy Value Units
SCF Done: -1326.20185143 Eh
Zero-point correction 0.495870 Eh
Thermal correction to Energy 0.525547 Eh
Thermal correction to Enthalpy 0.526491 Eh
Thermal correction to Gibbs Free Energy 0.426765 Eh
Sum of electronic and zero-point Energies -1325.705981 Eh
Sum of electronic and thermal Energies -1325.676305 Eh
Sum of electronic and thermal Enthalpies -1325.675360 Eh
Sum of electronic and thermal Free Energies -1325.775087 Eh

Spin

S^2

S**2 before annihilation = 0.7610

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0161 -4.5636 3.1606 5.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2307 -173.9017 -177.4064 -6.9122 6.7022 6.6728

JOB |

Energies

Energy Value Units
SCF Done: -1327.30108961 Eh

Energy Value Units
HF -1327.3010896 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 -4.4522 3.0731 5.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8291 -175.2345 -178.6310 -6.9570 6.6690 6.6939

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