GENERAL INFO

Title: 000256487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N
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: -527.467176242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 0.1556 0.7935 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8097 -84.6120 -83.6322 -0.2424 -3.0861 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -527.467160563 Eh
Zero-point correction 0.369439 Eh
Thermal correction to Energy 0.387557 Eh
Thermal correction to Enthalpy 0.388501 Eh
Thermal correction to Gibbs Free Energy 0.323197 Eh
Sum of electronic and zero-point Energies -527.097722 Eh
Sum of electronic and thermal Energies -527.079603 Eh
Sum of electronic and thermal Enthalpies -527.078659 Eh
Sum of electronic and thermal Free Energies -527.143964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 -0.1285 -0.8087 1.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7634 -84.6053 -83.7442 -0.1761 3.3185 0.1184

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