GENERAL INFO

Title: 000179056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -526.649947650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3522 -0.2980 -1.3395 4.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1034 -70.9603 -73.2429 -0.1042 1.5977 0.3104

JOB |

Energies

Energy Value Units
SCF Done: -526.649949911 Eh
Zero-point correction 0.363844 Eh
Thermal correction to Energy 0.379135 Eh
Thermal correction to Enthalpy 0.380080 Eh
Thermal correction to Gibbs Free Energy 0.324203 Eh
Sum of electronic and zero-point Energies -526.286106 Eh
Sum of electronic and thermal Energies -526.270814 Eh
Sum of electronic and thermal Enthalpies -526.269870 Eh
Sum of electronic and thermal Free Energies -526.325747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2362 -0.2683 -1.3455 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3154 -70.9507 -73.2480 -0.1920 1.5476 0.2620

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