GENERAL INFO

Title: 000002572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164
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: -629.435896564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 0.3943 0.7478 0.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9377 -81.5544 -70.3852 -10.8969 2.7637 1.2389

JOB |

Energies

Energy Value Units
SCF Done: -629.435870822 Eh
Zero-point correction 0.201848 Eh
Thermal correction to Energy 0.216007 Eh
Thermal correction to Enthalpy 0.216951 Eh
Thermal correction to Gibbs Free Energy 0.156379 Eh
Sum of electronic and zero-point Energies -629.234023 Eh
Sum of electronic and thermal Energies -629.219864 Eh
Sum of electronic and thermal Enthalpies -629.218919 Eh
Sum of electronic and thermal Free Energies -629.279492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -0.2525 0.8049 0.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8395 -81.7406 -70.3136 -11.1173 -0.8286 0.9119

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