GENERAL INFO

Title: /66 66_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475402
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O2
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: -753.272186037 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8935 0.0290 -0.1762 4.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3074 -99.5235 -98.7843 -2.5990 -0.8071 11.0917

JOB |

Energies

Energy Value Units
SCF Done: -753.272186037 Eh
Zero-point correction 0.312628 Eh
Thermal correction to Energy 0.332463 Eh
Thermal correction to Enthalpy 0.333407 Eh
Thermal correction to Gibbs Free Energy 0.262074 Eh
Sum of electronic and zero-point Energies -752.959558 Eh
Sum of electronic and thermal Energies -752.939723 Eh
Sum of electronic and thermal Enthalpies -752.938779 Eh
Sum of electronic and thermal Free Energies -753.010112 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8935 0.0290 -0.1762 4.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3074 -99.5235 -98.7843 -2.5990 -0.8071 11.0917

JOB |

Energies

Energy Value Units
SCF Done: -754.095608347 Eh

Energy Value Units
HF -754.0956083 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9075 0.1510 -0.2429 4.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3255 -100.6923 -99.7712 -2.1340 -0.8819 11.2275

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