GENERAL INFO

Title: /88 88_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475900
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BN3O2
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: -693.244987180 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 2.3303 0.6042 4.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2141 -89.0741 -89.3174 8.7238 6.9792 -3.1557

JOB |

Energies

Energy Value Units
SCF Done: -693.244987180 Eh
Zero-point correction 0.296195 Eh
Thermal correction to Energy 0.312470 Eh
Thermal correction to Enthalpy 0.313414 Eh
Thermal correction to Gibbs Free Energy 0.251676 Eh
Sum of electronic and zero-point Energies -692.948793 Eh
Sum of electronic and thermal Energies -692.932518 Eh
Sum of electronic and thermal Enthalpies -692.931573 Eh
Sum of electronic and thermal Free Energies -692.993311 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 2.3303 0.6042 4.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2141 -89.0741 -89.3174 8.7238 6.9793 -3.1557

JOB |

Energies

Energy Value Units
SCF Done: -694.004878011 Eh

Energy Value Units
HF -694.004878 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3382 2.2926 0.8046 4.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2260 -89.7642 -90.1826 8.6751 7.0491 -3.2660

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