GENERAL INFO

Title: 000256357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.066985992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8149 -0.2110 0.5204 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5233 -85.6772 -95.2196 5.2996 -5.4747 1.9265

JOB |

Energies

Energy Value Units
SCF Done: -637.066942890 Eh
Zero-point correction 0.312507 Eh
Thermal correction to Energy 0.329974 Eh
Thermal correction to Enthalpy 0.330918 Eh
Thermal correction to Gibbs Free Energy 0.264172 Eh
Sum of electronic and zero-point Energies -636.754436 Eh
Sum of electronic and thermal Energies -636.736969 Eh
Sum of electronic and thermal Enthalpies -636.736025 Eh
Sum of electronic and thermal Free Energies -636.802771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 -0.1976 -0.5478 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1184 -85.6276 -95.1962 -5.7461 -4.6093 -2.2784

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