GENERAL INFO

Title: /128 128_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476787
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.897781937 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9586 -5.0870 0.9688 5.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7452 -66.0988 -56.7266 1.0335 2.5378 -5.3646

JOB |

Energies

Energy Value Units
SCF Done: -444.897781937 Eh
Zero-point correction 0.182796 Eh
Thermal correction to Energy 0.193533 Eh
Thermal correction to Enthalpy 0.194477 Eh
Thermal correction to Gibbs Free Energy 0.144900 Eh
Sum of electronic and zero-point Energies -444.714986 Eh
Sum of electronic and thermal Energies -444.704249 Eh
Sum of electronic and thermal Enthalpies -444.703305 Eh
Sum of electronic and thermal Free Energies -444.752882 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9586 -5.0870 0.9688 5.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7452 -66.0988 -56.7266 1.0335 2.5378 -5.3646

JOB |

Energies

Energy Value Units
SCF Done: -445.386956166 Eh

Energy Value Units
HF -445.3869562 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9819 -4.8805 0.8440 5.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6289 -66.3190 -57.0680 1.4503 2.7124 -5.2414

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