GENERAL INFO

Title: /115 115_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476502
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H25BN3O4
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: -1151.54517202 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 0.4096 -5.2840 6.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8894 -145.6025 -155.6018 -7.3024 5.5652 4.0097

JOB |

Energies

Energy Value Units
SCF Done: -1151.54517202 Eh
Zero-point correction 0.415805 Eh
Thermal correction to Energy 0.441326 Eh
Thermal correction to Enthalpy 0.442270 Eh
Thermal correction to Gibbs Free Energy 0.358145 Eh
Sum of electronic and zero-point Energies -1151.129367 Eh
Sum of electronic and thermal Energies -1151.103846 Eh
Sum of electronic and thermal Enthalpies -1151.102902 Eh
Sum of electronic and thermal Free Energies -1151.187027 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 0.4096 -5.2840 6.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8894 -145.6025 -155.6017 -7.3024 5.5652 4.0097

JOB |

Energies

Energy Value Units
SCF Done: -1152.80505800 Eh

Energy Value Units
HF -1152.805058 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8829 0.4187 -5.1773 5.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1337 -146.6187 -156.7280 -7.1110 6.6900 3.7407

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