GENERAL INFO

Title: /38 38_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474734
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BN3O
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: -808.343823805 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0435 1.4786 -2.5316 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2924 -111.8227 -122.0423 1.8879 4.1531 2.3577

JOB |

Energies

Energy Value Units
SCF Done: -808.343823805 Eh
Zero-point correction 0.316368 Eh
Thermal correction to Energy 0.335026 Eh
Thermal correction to Enthalpy 0.335971 Eh
Thermal correction to Gibbs Free Energy 0.267118 Eh
Sum of electronic and zero-point Energies -808.027455 Eh
Sum of electronic and thermal Energies -808.008797 Eh
Sum of electronic and thermal Enthalpies -808.007853 Eh
Sum of electronic and thermal Free Energies -808.076706 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0435 1.4786 -2.5316 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2924 -111.8227 -122.0423 1.8879 4.1531 2.3577

JOB |

Energies

Energy Value Units
SCF Done: -809.215766892 Eh

Energy Value Units
HF -809.2157669 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9872 1.3994 -2.5373 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5200 -112.5831 -122.9544 2.2024 4.4215 2.2425

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