GENERAL INFO

Title: 000125372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 4
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: -629.372715836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.1157 5.8845 6.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2008 -68.3784 -70.4991 0.0132 -0.0019 0.6984

JOB |

Energies

Energy Value Units
SCF Done: -629.372691756 Eh
Zero-point correction 0.203647 Eh
Thermal correction to Energy 0.215697 Eh
Thermal correction to Enthalpy 0.216641 Eh
Thermal correction to Gibbs Free Energy 0.162585 Eh
Sum of electronic and zero-point Energies -629.169044 Eh
Sum of electronic and thermal Energies -629.156995 Eh
Sum of electronic and thermal Enthalpies -629.156050 Eh
Sum of electronic and thermal Free Energies -629.210107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.6134 6.1245 6.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1991 -68.5637 -70.6053 0.0023 -0.0009 0.7520

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