GENERAL INFO

Title: /136 136_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476953
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN2O2
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: -637.889089389 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 1.8579 -4.7094 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3553 -77.5637 -92.2333 -4.5811 -4.1473 1.4666

JOB |

Energies

Energy Value Units
SCF Done: -637.889089389 Eh
Zero-point correction 0.271665 Eh
Thermal correction to Energy 0.288776 Eh
Thermal correction to Enthalpy 0.289721 Eh
Thermal correction to Gibbs Free Energy 0.225936 Eh
Sum of electronic and zero-point Energies -637.617425 Eh
Sum of electronic and thermal Energies -637.600313 Eh
Sum of electronic and thermal Enthalpies -637.599369 Eh
Sum of electronic and thermal Free Energies -637.663153 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 1.8579 -4.7094 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3553 -77.5637 -92.2333 -4.5811 -4.1473 1.4666

JOB |

Energies

Energy Value Units
SCF Done: -638.591683666 Eh

Energy Value Units
HF -638.5916837 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2084 1.9340 -4.7472 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1522 -78.5968 -92.7111 -4.7181 -3.8880 1.3908

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