GENERAL INFO

Title: 000298868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188539
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: -554.310629327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0318 2.0654 -3.2953 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2020 -58.5667 -69.5036 6.6741 2.6906 -0.8860

JOB |

Energies

Energy Value Units
SCF Done: -554.310588636 Eh
Zero-point correction 0.196681 Eh
Thermal correction to Energy 0.209423 Eh
Thermal correction to Enthalpy 0.210367 Eh
Thermal correction to Gibbs Free Energy 0.155925 Eh
Sum of electronic and zero-point Energies -554.113908 Eh
Sum of electronic and thermal Energies -554.101165 Eh
Sum of electronic and thermal Enthalpies -554.100221 Eh
Sum of electronic and thermal Free Energies -554.154664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 -2.4009 -3.0402 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8922 -58.6109 -70.3961 6.7745 -3.1652 -0.0612

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