GENERAL INFO

Title: 000256473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.068562996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 -4.0458 -0.7526 4.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6211 -99.9934 -81.5233 6.5348 1.1547 -1.6056

JOB |

Energies

Energy Value Units
SCF Done: -525.068568424 Eh
Zero-point correction 0.323351 Eh
Thermal correction to Energy 0.340322 Eh
Thermal correction to Enthalpy 0.341266 Eh
Thermal correction to Gibbs Free Energy 0.278398 Eh
Sum of electronic and zero-point Energies -524.745218 Eh
Sum of electronic and thermal Energies -524.728246 Eh
Sum of electronic and thermal Enthalpies -524.727302 Eh
Sum of electronic and thermal Free Energies -524.790171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8068 4.0746 -0.5600 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3485 -103.6383 -81.3665 -1.1191 -0.5402 0.9469

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