GENERAL INFO

Title: /16 16_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474234
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.623777095 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2454 -2.2243 -0.4581 9.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1056 -111.1359 -99.6815 -8.3613 0.8142 -2.1319

JOB |

Energies

Energy Value Units
SCF Done: -733.623777095 Eh
Zero-point correction 0.259805 Eh
Thermal correction to Energy 0.275822 Eh
Thermal correction to Enthalpy 0.276767 Eh
Thermal correction to Gibbs Free Energy 0.214186 Eh
Sum of electronic and zero-point Energies -733.363972 Eh
Sum of electronic and thermal Energies -733.347955 Eh
Sum of electronic and thermal Enthalpies -733.347011 Eh
Sum of electronic and thermal Free Energies -733.409591 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2454 -2.2243 -0.4581 9.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1056 -111.1359 -99.6815 -8.3613 0.8142 -2.1319

JOB |

Energies

Energy Value Units
SCF Done: -734.422916370 Eh

Energy Value Units
HF -734.4229164 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4308 -2.3822 -0.4931 9.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5340 -112.4023 -100.0335 -8.5905 0.6557 -1.9042

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