GENERAL INFO

Title: 000226440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.102350882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1708 -1.6646 0.7373 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6794 -60.6255 -63.6040 2.5429 8.3174 -1.0148

JOB |

Energies

Energy Value Units
SCF Done: -479.102397597 Eh
Zero-point correction 0.198532 Eh
Thermal correction to Energy 0.207879 Eh
Thermal correction to Enthalpy 0.208823 Eh
Thermal correction to Gibbs Free Energy 0.164594 Eh
Sum of electronic and zero-point Energies -478.903865 Eh
Sum of electronic and thermal Energies -478.894519 Eh
Sum of electronic and thermal Enthalpies -478.893575 Eh
Sum of electronic and thermal Free Energies -478.937804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 1.6072 0.8495 1.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4930 -60.7969 -63.6966 3.1407 -8.0534 1.1730

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