GENERAL INFO

Title: /39 39_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474756
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BNO
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: -506.232684158 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 -2.0012 0.1634 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3624 -73.5436 -68.8297 1.7861 1.5373 -1.8456

JOB |

Energies

Energy Value Units
SCF Done: -506.232684158 Eh
Zero-point correction 0.226323 Eh
Thermal correction to Energy 0.240234 Eh
Thermal correction to Enthalpy 0.241178 Eh
Thermal correction to Gibbs Free Energy 0.184214 Eh
Sum of electronic and zero-point Energies -506.006361 Eh
Sum of electronic and thermal Energies -505.992450 Eh
Sum of electronic and thermal Enthalpies -505.991506 Eh
Sum of electronic and thermal Free Energies -506.048470 Eh

Spin

S^2

S**2 before annihilation = 0.7899

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 -2.0012 0.1634 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3624 -73.5436 -68.8297 1.7861 1.5373 -1.8456

JOB |

Energies

Energy Value Units
SCF Done: -506.785745512 Eh

Energy Value Units
HF -506.7857455 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 -1.8088 0.0468 2.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0477 -74.2066 -69.2254 2.2143 1.3985 -1.6733

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