GENERAL INFO

Title: /70 70_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475517
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O
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: -523.460656012 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6314 -1.5602 -0.6106 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8938 -64.9170 -79.9735 3.0793 2.8604 -1.7121

JOB |

Energies

Energy Value Units
SCF Done: -523.460656012 Eh
Zero-point correction 0.237991 Eh
Thermal correction to Energy 0.252510 Eh
Thermal correction to Enthalpy 0.253454 Eh
Thermal correction to Gibbs Free Energy 0.193618 Eh
Sum of electronic and zero-point Energies -523.222665 Eh
Sum of electronic and thermal Energies -523.208146 Eh
Sum of electronic and thermal Enthalpies -523.207202 Eh
Sum of electronic and thermal Free Energies -523.267038 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6314 -1.5602 -0.6106 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8938 -64.9170 -79.9735 3.0793 2.8604 -1.7121

JOB |

Energies

Energy Value Units
SCF Done: -524.033641999 Eh

Energy Value Units
HF -524.033642 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7281 -1.5215 -0.5723 5.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2705 -65.4923 -80.5747 2.7249 3.0779 -1.5511

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