GENERAL INFO

Title: 000220512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.261745817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 1.1564 0.4791 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5656 -66.0274 -67.4330 -2.1979 -3.9485 -5.2622

JOB |

Energies

Energy Value Units
SCF Done: -554.261750606 Eh
Zero-point correction 0.200353 Eh
Thermal correction to Energy 0.211771 Eh
Thermal correction to Enthalpy 0.212715 Eh
Thermal correction to Gibbs Free Energy 0.163021 Eh
Sum of electronic and zero-point Energies -554.061398 Eh
Sum of electronic and thermal Energies -554.049979 Eh
Sum of electronic and thermal Enthalpies -554.049035 Eh
Sum of electronic and thermal Free Energies -554.098730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 -1.2300 0.2045 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8621 -71.7412 -61.8083 4.4889 0.3251 -1.8043

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