GENERAL INFO

Title: 000094008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -601.144934554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2775 -1.6598 1.4662 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7516 -96.3458 -94.4596 -1.3944 -2.4970 4.3417

JOB |

Energies

Energy Value Units
SCF Done: -601.144892755 Eh
Zero-point correction 0.331751 Eh
Thermal correction to Energy 0.350635 Eh
Thermal correction to Enthalpy 0.351580 Eh
Thermal correction to Gibbs Free Energy 0.284656 Eh
Sum of electronic and zero-point Energies -600.813142 Eh
Sum of electronic and thermal Energies -600.794257 Eh
Sum of electronic and thermal Enthalpies -600.793313 Eh
Sum of electronic and thermal Free Energies -600.860237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2083 1.5476 -1.6785 3.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0635 -96.0458 -94.3405 1.5186 3.0422 4.5412

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