GENERAL INFO

Title: /63 63_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475337
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H52BN2O2
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: -1648.19942161 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3533 -3.6766 3.7862 5.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0128 -252.7075 -245.0995 -1.2081 -2.5905 13.7712

JOB |

Energies

Energy Value Units
SCF Done: -1648.19942161 Eh
Zero-point correction 0.810289 Eh
Thermal correction to Energy 0.855113 Eh
Thermal correction to Enthalpy 0.856057 Eh
Thermal correction to Gibbs Free Energy 0.731579 Eh
Sum of electronic and zero-point Energies -1647.389133 Eh
Sum of electronic and thermal Energies -1647.344309 Eh
Sum of electronic and thermal Enthalpies -1647.343365 Eh
Sum of electronic and thermal Free Energies -1647.467843 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3533 -3.6766 3.7862 5.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0128 -252.7075 -245.0995 -1.2081 -2.5905 13.7712

JOB |

Energies

Energy Value Units
SCF Done: -1649.96033487 Eh

Energy Value Units
HF -1649.9603349 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -3.7033 3.7884 5.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6559 -255.4077 -246.7638 -1.8114 -2.0749 14.1661

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