GENERAL INFO

Title: /76 76_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476174
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H36BN2O
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: -916.210276664 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4129 1.0080 -0.9959 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8884 -129.9743 -147.5667 -1.3513 2.7491 -3.3594

JOB |

Energies

Energy Value Units
SCF Done: -916.210276664 Eh
Zero-point correction 0.525123 Eh
Thermal correction to Energy 0.551796 Eh
Thermal correction to Enthalpy 0.552740 Eh
Thermal correction to Gibbs Free Energy 0.469471 Eh
Sum of electronic and zero-point Energies -915.685154 Eh
Sum of electronic and thermal Energies -915.658481 Eh
Sum of electronic and thermal Enthalpies -915.657537 Eh
Sum of electronic and thermal Free Energies -915.740806 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4129 1.0080 -0.9959 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8884 -129.9743 -147.5667 -1.3513 2.7491 -3.3594

JOB |

Energies

Energy Value Units
SCF Done: -917.196554375 Eh

Energy Value Units
HF -917.1965544 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3938 0.9401 -0.8285 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7040 -130.8964 -149.5338 -0.9823 2.1388 -3.3954

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