GENERAL INFO

Title: /42 42_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474852
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO4
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: -848.316664050 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8241 1.7280 1.4699 5.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1042 -105.5503 -112.1544 2.8001 10.5317 -3.3408

JOB |

Energies

Energy Value Units
SCF Done: -848.316664050 Eh
Zero-point correction 0.303355 Eh
Thermal correction to Energy 0.324021 Eh
Thermal correction to Enthalpy 0.324965 Eh
Thermal correction to Gibbs Free Energy 0.251715 Eh
Sum of electronic and zero-point Energies -848.013309 Eh
Sum of electronic and thermal Energies -847.992643 Eh
Sum of electronic and thermal Enthalpies -847.991699 Eh
Sum of electronic and thermal Free Energies -848.064949 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8241 1.7280 1.4699 5.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1042 -105.5503 -112.1544 2.8001 10.5317 -3.3409

JOB |

Energies

Energy Value Units
SCF Done: -849.260366134 Eh

Energy Value Units
HF -849.2603661 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8934 1.7273 1.4916 5.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8423 -107.3192 -113.3010 3.0672 10.8365 -3.6910

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