GENERAL INFO

Title: 000247160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.787491649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 1.5412 3.4214 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1636 -53.2203 -56.6363 -3.8668 -9.5783 -1.6786

JOB |

Energies

Energy Value Units
SCF Done: -402.787496646 Eh
Zero-point correction 0.169012 Eh
Thermal correction to Energy 0.178157 Eh
Thermal correction to Enthalpy 0.179101 Eh
Thermal correction to Gibbs Free Energy 0.133407 Eh
Sum of electronic and zero-point Energies -402.618484 Eh
Sum of electronic and thermal Energies -402.609340 Eh
Sum of electronic and thermal Enthalpies -402.608396 Eh
Sum of electronic and thermal Free Energies -402.654090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 0.5213 -3.7255 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9554 -52.7403 -56.1898 0.8606 -10.2562 1.1338

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