GENERAL INFO

Title: /36 36_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474691
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20BINS
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: -1472.57988352 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2499 -1.9464 -3.6692 4.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3059 -150.1970 -165.3060 -6.2444 -7.1995 -6.2297

JOB |

Energies

Energy Value Units
SCF Done: -1472.57988352 Eh
Zero-point correction 0.337461 Eh
Thermal correction to Energy 0.359817 Eh
Thermal correction to Enthalpy 0.360761 Eh
Thermal correction to Gibbs Free Energy 0.280018 Eh
Sum of electronic and zero-point Energies -1472.242423 Eh
Sum of electronic and thermal Energies -1472.220066 Eh
Sum of electronic and thermal Enthalpies -1472.219122 Eh
Sum of electronic and thermal Free Energies -1472.299865 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2499 -1.9464 -3.6692 4.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3059 -150.1970 -165.3060 -6.2445 -7.1995 -6.2297

JOB |

Energies

Energy Value Units
SCF Done: -1473.55151336 Eh

Energy Value Units
HF -1473.5515134 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1668 -1.9628 -3.5301 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2960 -150.6433 -166.0374 -5.9618 -7.5485 -6.1482

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