GENERAL INFO

Title: /119 119_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476591
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BN3OP
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: -963.459630440 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 0.3114 -1.7949 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3889 -98.6242 -108.2302 2.7443 -2.7886 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -963.459630440 Eh
Zero-point correction 0.358147 Eh
Thermal correction to Energy 0.381580 Eh
Thermal correction to Enthalpy 0.382525 Eh
Thermal correction to Gibbs Free Energy 0.303857 Eh
Sum of electronic and zero-point Energies -963.101483 Eh
Sum of electronic and thermal Energies -963.078050 Eh
Sum of electronic and thermal Enthalpies -963.077106 Eh
Sum of electronic and thermal Free Energies -963.155774 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 0.3114 -1.7949 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3889 -98.6242 -108.2302 2.7443 -2.7886 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -964.280011471 Eh

Energy Value Units
HF -964.2800115 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 0.2619 -1.7779 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2696 -99.6879 -109.1392 2.7296 -2.7679 1.9474

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