GENERAL INFO

Title: 000062120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44521
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: -629.348711422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 -1.1716 2.8413 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8180 -76.3993 -67.9055 7.0416 -3.1159 1.3342

JOB |

Energies

Energy Value Units
SCF Done: -629.348657149 Eh
Zero-point correction 0.204945 Eh
Thermal correction to Energy 0.216767 Eh
Thermal correction to Enthalpy 0.217712 Eh
Thermal correction to Gibbs Free Energy 0.165818 Eh
Sum of electronic and zero-point Energies -629.143712 Eh
Sum of electronic and thermal Energies -629.131890 Eh
Sum of electronic and thermal Enthalpies -629.130946 Eh
Sum of electronic and thermal Free Energies -629.182839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 -1.5836 -2.6616 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0491 -78.1323 -67.8754 -7.0720 -1.9568 -0.3765

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