GENERAL INFO

Title: /34 34_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474650
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BNO
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: -659.682054481 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0046 0.5938 -0.6982 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5324 -95.2188 -98.7271 6.6686 0.8875 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -659.682054481 Eh
Zero-point correction 0.277329 Eh
Thermal correction to Energy 0.293028 Eh
Thermal correction to Enthalpy 0.293972 Eh
Thermal correction to Gibbs Free Energy 0.231753 Eh
Sum of electronic and zero-point Energies -659.404725 Eh
Sum of electronic and thermal Energies -659.389026 Eh
Sum of electronic and thermal Enthalpies -659.388082 Eh
Sum of electronic and thermal Free Energies -659.450302 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0046 0.5938 -0.6982 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5323 -95.2188 -98.7271 6.6686 0.8875 -2.7670

JOB |

Energies

Energy Value Units
SCF Done: -660.392319758 Eh

Energy Value Units
HF -660.3923198 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0393 0.6188 -0.7434 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7938 -95.6539 -99.3891 7.0774 0.7237 -2.6133

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