GENERAL INFO

Title: /57 57_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475183
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H46BN2O4
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: -1680.65439376 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2738 -1.0351 -2.5439 5.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8424 -231.3561 -222.7889 1.9215 3.7531 -1.4461

JOB |

Energies

Energy Value Units
SCF Done: -1680.65439376 Eh
Zero-point correction 0.731120 Eh
Thermal correction to Energy 0.774318 Eh
Thermal correction to Enthalpy 0.775262 Eh
Thermal correction to Gibbs Free Energy 0.651018 Eh
Sum of electronic and zero-point Energies -1679.923274 Eh
Sum of electronic and thermal Energies -1679.880076 Eh
Sum of electronic and thermal Enthalpies -1679.879132 Eh
Sum of electronic and thermal Free Energies -1680.003376 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2738 -1.0351 -2.5439 5.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8424 -231.3561 -222.7889 1.9215 3.7531 -1.4461

JOB |

Energies

Energy Value Units
SCF Done: -1682.46878070 Eh

Energy Value Units
HF -1682.4687807 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3173 -1.0390 -2.4602 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9291 -233.8495 -224.4492 1.9061 4.1064 -1.5420

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