GENERAL INFO

Title: 000249874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO
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: -403.866388071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2851 -2.1407 -0.6297 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5486 -58.1629 -56.4821 -7.7113 -0.5560 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -403.866414315 Eh
Zero-point correction 0.186716 Eh
Thermal correction to Energy 0.198218 Eh
Thermal correction to Enthalpy 0.199162 Eh
Thermal correction to Gibbs Free Energy 0.149037 Eh
Sum of electronic and zero-point Energies -403.679698 Eh
Sum of electronic and thermal Energies -403.668196 Eh
Sum of electronic and thermal Enthalpies -403.667252 Eh
Sum of electronic and thermal Free Energies -403.717378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5107 2.0705 0.7167 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0343 -56.5764 -56.4796 7.5850 0.8033 0.1116

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