GENERAL INFO

Title: /89 89_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475931
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H23BNO
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: -511.046387364 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6552 -0.4902 -0.7971 4.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4533 -77.2888 -79.4659 -2.4274 0.9585 0.1775

JOB |

Energies

Energy Value Units
SCF Done: -511.046387364 Eh
Zero-point correction 0.320434 Eh
Thermal correction to Energy 0.335922 Eh
Thermal correction to Enthalpy 0.336866 Eh
Thermal correction to Gibbs Free Energy 0.277760 Eh
Sum of electronic and zero-point Energies -510.725953 Eh
Sum of electronic and thermal Energies -510.710465 Eh
Sum of electronic and thermal Enthalpies -510.709521 Eh
Sum of electronic and thermal Free Energies -510.768627 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6552 -0.4902 -0.7971 4.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4533 -77.2888 -79.4659 -2.4274 0.9585 0.1775

JOB |

Energies

Energy Value Units
SCF Done: -511.607504763 Eh

Energy Value Units
HF -511.6075048 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6715 -0.5151 -0.7847 4.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3844 -78.0417 -80.0917 -2.6211 0.8162 0.2772

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