GENERAL INFO

Title: 000256830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162272
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: -637.076515257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2781 -2.2967 1.5115 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8398 -97.4627 -92.1483 8.6407 -5.7592 5.6971

JOB |

Energies

Energy Value Units
SCF Done: -637.076435222 Eh
Zero-point correction 0.318574 Eh
Thermal correction to Energy 0.332288 Eh
Thermal correction to Enthalpy 0.333232 Eh
Thermal correction to Gibbs Free Energy 0.276785 Eh
Sum of electronic and zero-point Energies -636.757861 Eh
Sum of electronic and thermal Energies -636.744147 Eh
Sum of electronic and thermal Enthalpies -636.743203 Eh
Sum of electronic and thermal Free Energies -636.799651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2574 -2.4403 1.2873 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8425 -98.6681 -91.1401 9.2729 -4.8726 5.1548

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