GENERAL INFO

Title: /137 137_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476974
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O
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: -482.968414104 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1717 -0.5005 1.0579 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3938 -67.0586 -60.6137 -3.9749 2.1793 -2.9328

JOB |

Energies

Energy Value Units
SCF Done: -482.968414104 Eh
Zero-point correction 0.186638 Eh
Thermal correction to Energy 0.199047 Eh
Thermal correction to Enthalpy 0.199992 Eh
Thermal correction to Gibbs Free Energy 0.146019 Eh
Sum of electronic and zero-point Energies -482.781776 Eh
Sum of electronic and thermal Energies -482.769367 Eh
Sum of electronic and thermal Enthalpies -482.768423 Eh
Sum of electronic and thermal Free Energies -482.822395 Eh

Spin

S^2

S**2 before annihilation = 0.7810

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1717 -0.5005 1.0579 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3938 -67.0586 -60.6137 -3.9749 2.1793 -2.9328

JOB |

Energies

Energy Value Units
SCF Done: -483.502036538 Eh

Energy Value Units
HF -483.5020365 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1875 -0.3163 0.9676 1.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4135 -67.4970 -60.8425 -3.5365 2.0477 -2.8702

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