GENERAL INFO

Title: /57 57_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475194
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H43BIN2
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: -1714.11749517 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 0.2796 7.1599 7.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8701 -231.9228 -255.5087 0.9960 0.1183 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -1714.11749517 Eh
Zero-point correction 0.690507 Eh
Thermal correction to Energy 0.729253 Eh
Thermal correction to Enthalpy 0.730198 Eh
Thermal correction to Gibbs Free Energy 0.617482 Eh
Sum of electronic and zero-point Energies -1713.426988 Eh
Sum of electronic and thermal Energies -1713.388242 Eh
Sum of electronic and thermal Enthalpies -1713.387298 Eh
Sum of electronic and thermal Free Energies -1713.500013 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 0.2796 7.1599 7.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8701 -231.9227 -255.5087 0.9961 0.1183 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -1715.61990293 Eh

Energy Value Units
HF -1715.6199029 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 0.2763 7.0143 7.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5645 -233.6116 -256.9327 1.1890 0.5925 0.7288

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