GENERAL INFO

Title: 000243333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.207332666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 0.4190 0.0448 2.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5025 -65.8669 -66.6607 4.0788 -0.0676 -0.0742

JOB |

Energies

Energy Value Units
SCF Done: -517.207332756 Eh
Zero-point correction 0.201162 Eh
Thermal correction to Energy 0.211324 Eh
Thermal correction to Enthalpy 0.212269 Eh
Thermal correction to Gibbs Free Energy 0.165455 Eh
Sum of electronic and zero-point Energies -517.006170 Eh
Sum of electronic and thermal Energies -516.996008 Eh
Sum of electronic and thermal Enthalpies -516.995064 Eh
Sum of electronic and thermal Free Energies -517.041877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -0.3590 0.0245 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4562 -65.6706 -66.6582 4.5993 0.0665 0.0693

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