GENERAL INFO

Title: 000069661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 2
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: -676.584752296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7898 -2.0737 -1.2706 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2930 -101.6026 -93.3733 2.6785 -8.4904 -3.3480

JOB |

Energies

Energy Value Units
SCF Done: -676.584786739 Eh
Zero-point correction 0.356049 Eh
Thermal correction to Energy 0.375674 Eh
Thermal correction to Enthalpy 0.376618 Eh
Thermal correction to Gibbs Free Energy 0.304412 Eh
Sum of electronic and zero-point Energies -676.228738 Eh
Sum of electronic and thermal Energies -676.209113 Eh
Sum of electronic and thermal Enthalpies -676.208169 Eh
Sum of electronic and thermal Free Energies -676.280375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 -2.1793 1.0745 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2795 -102.1785 -92.9910 -2.1523 -8.5508 2.5178

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