GENERAL INFO

Title: 000255938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4
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: -629.444485332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2092 0.3392 0.3160 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4685 -72.2046 -74.1584 -4.7374 4.3743 4.3431

JOB |

Energies

Energy Value Units
SCF Done: -629.444482080 Eh
Zero-point correction 0.201787 Eh
Thermal correction to Energy 0.215890 Eh
Thermal correction to Enthalpy 0.216835 Eh
Thermal correction to Gibbs Free Energy 0.159376 Eh
Sum of electronic and zero-point Energies -629.242695 Eh
Sum of electronic and thermal Energies -629.228592 Eh
Sum of electronic and thermal Enthalpies -629.227648 Eh
Sum of electronic and thermal Free Energies -629.285106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 0.1578 0.4083 1.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1669 -74.6344 -72.9405 -4.1321 2.7351 4.9157

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