GENERAL INFO

Title: 000244595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.346987528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 0.8199 -2.2784 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8819 -74.3638 -77.7432 -0.8537 7.0139 3.6630

JOB |

Energies

Energy Value Units
SCF Done: -592.346957673 Eh
Zero-point correction 0.202420 Eh
Thermal correction to Energy 0.216372 Eh
Thermal correction to Enthalpy 0.217317 Eh
Thermal correction to Gibbs Free Energy 0.159596 Eh
Sum of electronic and zero-point Energies -592.144537 Eh
Sum of electronic and thermal Energies -592.130585 Eh
Sum of electronic and thermal Enthalpies -592.129641 Eh
Sum of electronic and thermal Free Energies -592.187361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 -1.1097 -2.1226 3.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0022 -72.9303 -79.5244 4.1429 4.9868 -2.3312

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