GENERAL INFO

Title: /141 141_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477062
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20BN2O
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: -906.516621593 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.5385 2.0129 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6306 -129.6420 -131.9407 0.7130 -1.2946 -0.5248

JOB |

Energies

Energy Value Units
SCF Done: -906.516621593 Eh
Zero-point correction 0.344346 Eh
Thermal correction to Energy 0.365316 Eh
Thermal correction to Enthalpy 0.366261 Eh
Thermal correction to Gibbs Free Energy 0.291515 Eh
Sum of electronic and zero-point Energies -906.172276 Eh
Sum of electronic and thermal Energies -906.151305 Eh
Sum of electronic and thermal Enthalpies -906.150361 Eh
Sum of electronic and thermal Free Energies -906.225106 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.5385 2.0129 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6306 -129.6420 -131.9407 0.7130 -1.2946 -0.5248

JOB |

Energies

Energy Value Units
SCF Done: -907.487674944 Eh

Energy Value Units
HF -907.4876749 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -0.4805 2.0254 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2179 -130.2857 -133.0530 0.5972 -1.2508 -1.1962

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