GENERAL INFO

Title: 000262586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168315
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: -403.957025109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7003 0.9373 -0.7283 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1929 -51.5723 -55.7156 3.4986 1.0625 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -403.957018803 Eh
Zero-point correction 0.191317 Eh
Thermal correction to Energy 0.200560 Eh
Thermal correction to Enthalpy 0.201504 Eh
Thermal correction to Gibbs Free Energy 0.156899 Eh
Sum of electronic and zero-point Energies -403.765702 Eh
Sum of electronic and thermal Energies -403.756459 Eh
Sum of electronic and thermal Enthalpies -403.755515 Eh
Sum of electronic and thermal Free Energies -403.800120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6941 1.0128 0.6556 3.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5291 -51.7422 -55.7782 -3.9230 1.1923 -0.0840

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