GENERAL INFO

Title: /99 99_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476145
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O
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: -600.801048553 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3248 2.8378 -0.3710 9.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9669 -88.5812 -84.3522 -5.1011 -0.7249 7.9168

JOB |

Energies

Energy Value Units
SCF Done: -600.801048553 Eh
Zero-point correction 0.274181 Eh
Thermal correction to Energy 0.289760 Eh
Thermal correction to Enthalpy 0.290704 Eh
Thermal correction to Gibbs Free Energy 0.229761 Eh
Sum of electronic and zero-point Energies -600.526868 Eh
Sum of electronic and thermal Energies -600.511288 Eh
Sum of electronic and thermal Enthalpies -600.510344 Eh
Sum of electronic and thermal Free Energies -600.571288 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3247 2.8378 -0.3709 9.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9669 -88.5812 -84.3522 -5.1011 -0.7249 7.9168

JOB |

Energies

Energy Value Units
SCF Done: -601.452643638 Eh

Energy Value Units
HF -601.4526436 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2112 2.6508 -0.3762 9.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4987 -89.6085 -84.8757 -4.4770 -0.8557 7.9243

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