GENERAL INFO

Title: /101 101_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476198
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BCl2N2O
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: -1442.34229111 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0784 0.0931 1.2672 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7297 -90.8574 -106.5588 2.8477 3.3275 -5.0457

JOB |

Energies

Energy Value Units
SCF Done: -1442.34229111 Eh
Zero-point correction 0.218696 Eh
Thermal correction to Energy 0.236255 Eh
Thermal correction to Enthalpy 0.237199 Eh
Thermal correction to Gibbs Free Energy 0.170692 Eh
Sum of electronic and zero-point Energies -1442.123595 Eh
Sum of electronic and thermal Energies -1442.106036 Eh
Sum of electronic and thermal Enthalpies -1442.105092 Eh
Sum of electronic and thermal Free Energies -1442.171599 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0784 0.0931 1.2672 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7297 -90.8574 -106.5588 2.8477 3.3275 -5.0457

JOB |

Energies

Energy Value Units
SCF Done: -1443.22975502 Eh

Energy Value Units
HF -1443.229755 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9587 0.0976 1.1023 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7873 -91.4708 -107.3017 3.0700 3.0979 -4.9663

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