GENERAL INFO

Title: 000088580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3
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: -635.629235783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5368 -3.3614 -1.5440 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5798 -98.4824 -93.2724 10.9929 5.1903 -1.4376

JOB |

Energies

Energy Value Units
SCF Done: -635.629260103 Eh
Zero-point correction 0.358858 Eh
Thermal correction to Energy 0.377662 Eh
Thermal correction to Enthalpy 0.378606 Eh
Thermal correction to Gibbs Free Energy 0.308805 Eh
Sum of electronic and zero-point Energies -635.270402 Eh
Sum of electronic and thermal Energies -635.251598 Eh
Sum of electronic and thermal Enthalpies -635.250654 Eh
Sum of electronic and thermal Free Energies -635.320455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 3.4805 -1.1704 4.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9199 -99.5896 -92.9865 11.3818 -4.0677 0.9328

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