GENERAL INFO

Title: /NaB-TMP-no-ansiole NaB_int-1-Na
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280951
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H74BN4Si3Na
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2462.20977508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1073 5.8991 1.0435 9.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4152 -280.4340 -275.3921 12.3885 4.0381 -0.2639

JOB |

Energies

Energy Value Units
SCF Done: -2462.20977508 Eh
Zero-point correction 1.019763 Eh
Thermal correction to Energy 1.077574 Eh
Thermal correction to Enthalpy 1.078518 Eh
Thermal correction to Gibbs Free Energy 0.929727 Eh
Sum of electronic and zero-point Energies -2461.190012 Eh
Sum of electronic and thermal Energies -2461.132201 Eh
Sum of electronic and thermal Enthalpies -2461.131257 Eh
Sum of electronic and thermal Free Energies -2461.280048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1073 5.8991 1.0435 9.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4152 -280.4339 -275.3921 12.3886 4.0381 -0.2640

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