GENERAL INFO

Title: /52 52_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475081
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN2O
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: -637.647679457 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3628 -4.6977 1.0756 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4004 -77.8814 -93.9502 -4.7162 -2.8468 -0.1714

JOB |

Energies

Energy Value Units
SCF Done: -637.647679457 Eh
Zero-point correction 0.260472 Eh
Thermal correction to Energy 0.275369 Eh
Thermal correction to Enthalpy 0.276313 Eh
Thermal correction to Gibbs Free Energy 0.217063 Eh
Sum of electronic and zero-point Energies -637.387208 Eh
Sum of electronic and thermal Energies -637.372311 Eh
Sum of electronic and thermal Enthalpies -637.371366 Eh
Sum of electronic and thermal Free Energies -637.430616 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3628 -4.6977 1.0756 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4004 -77.8813 -93.9502 -4.7162 -2.8468 -0.1714

JOB |

Energies

Energy Value Units
SCF Done: -638.335882790 Eh

Energy Value Units
HF -638.3358828 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1663 -4.6386 1.0052 5.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0568 -78.8615 -94.7978 -4.1562 -2.6445 -0.2580

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