GENERAL INFO

Title: /70 70_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475523
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN2
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: -330.525391550 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6766 -1.1821 0.4398 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5772 -48.7557 -51.9046 -5.8482 -0.6479 0.9388

JOB |

Energies

Energy Value Units
SCF Done: -330.525391550 Eh
Zero-point correction 0.148775 Eh
Thermal correction to Energy 0.157528 Eh
Thermal correction to Enthalpy 0.158472 Eh
Thermal correction to Gibbs Free Energy 0.115593 Eh
Sum of electronic and zero-point Energies -330.376617 Eh
Sum of electronic and thermal Energies -330.367863 Eh
Sum of electronic and thermal Enthalpies -330.366919 Eh
Sum of electronic and thermal Free Energies -330.409799 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6766 -1.1821 0.4398 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5772 -48.7557 -51.9046 -5.8482 -0.6479 0.9388

JOB |

Energies

Energy Value Units
SCF Done: -330.881982379 Eh

Energy Value Units
HF -330.8819824 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6273 -1.2331 0.4132 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9916 -48.9381 -52.2465 -5.6371 -0.6671 0.9575

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