GENERAL INFO

Title: /60 60_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475276
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: -1326.21156540 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5136 -6.9806 1.3141 8.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7992 -182.7619 -176.2839 3.0503 10.9557 -2.1282

JOB |

Energies

Energy Value Units
SCF Done: -1326.21156540 Eh
Zero-point correction 0.497229 Eh
Thermal correction to Energy 0.526276 Eh
Thermal correction to Enthalpy 0.527220 Eh
Thermal correction to Gibbs Free Energy 0.434164 Eh
Sum of electronic and zero-point Energies -1325.714337 Eh
Sum of electronic and thermal Energies -1325.685290 Eh
Sum of electronic and thermal Enthalpies -1325.684345 Eh
Sum of electronic and thermal Free Energies -1325.777401 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5136 -6.9806 1.3141 8.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7992 -182.7618 -176.2839 3.0503 10.9557 -2.1282

JOB |

Energies

Energy Value Units
SCF Done: -1327.30723009 Eh

Energy Value Units
HF -1327.3072301 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4369 -6.9214 1.2176 8.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4363 -184.2736 -177.5444 2.9311 10.8060 -2.3231

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