GENERAL INFO

Title: 000235534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.333259487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 0.3514 1.2420 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4204 -61.3802 -63.0051 2.0978 -4.9020 -4.3323

JOB |

Energies

Energy Value Units
SCF Done: -480.333288717 Eh
Zero-point correction 0.214702 Eh
Thermal correction to Energy 0.227427 Eh
Thermal correction to Enthalpy 0.228371 Eh
Thermal correction to Gibbs Free Energy 0.177109 Eh
Sum of electronic and zero-point Energies -480.118586 Eh
Sum of electronic and thermal Energies -480.105862 Eh
Sum of electronic and thermal Enthalpies -480.104918 Eh
Sum of electronic and thermal Free Energies -480.156180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5186 0.4755 -1.2434 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5911 -61.7510 -62.6629 -1.8161 -4.8856 4.6032

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