GENERAL INFO

Title: /63 63_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475343
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H52BN2O
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: -1534.95759759 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1960 -0.7613 -1.8575 2.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7845 -231.7031 -234.2968 -2.2024 -4.1924 3.3134

JOB |

Energies

Energy Value Units
SCF Done: -1534.95759759 Eh
Zero-point correction 0.798972 Eh
Thermal correction to Energy 0.842525 Eh
Thermal correction to Enthalpy 0.843470 Eh
Thermal correction to Gibbs Free Energy 0.719542 Eh
Sum of electronic and zero-point Energies -1534.158625 Eh
Sum of electronic and thermal Energies -1534.115072 Eh
Sum of electronic and thermal Enthalpies -1534.114128 Eh
Sum of electronic and thermal Free Energies -1534.238056 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1960 -0.7613 -1.8575 2.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7846 -231.7031 -234.2968 -2.2024 -4.1924 3.3134

JOB |

Energies

Energy Value Units
SCF Done: -1536.59241505 Eh

Energy Value Units
HF -1536.5924151 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -0.6832 -1.8152 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7557 -233.5717 -236.1833 -2.1484 -3.7070 2.8209

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