GENERAL INFO

Title: 000073708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 3
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: -554.256150951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1321 -0.6120 0.1216 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3838 -61.9852 -63.7984 -7.4955 8.6429 4.1577

JOB |

Energies

Energy Value Units
SCF Done: -554.256126920 Eh
Zero-point correction 0.199504 Eh
Thermal correction to Energy 0.210415 Eh
Thermal correction to Enthalpy 0.211360 Eh
Thermal correction to Gibbs Free Energy 0.161728 Eh
Sum of electronic and zero-point Energies -554.056623 Eh
Sum of electronic and thermal Energies -554.045712 Eh
Sum of electronic and thermal Enthalpies -554.044767 Eh
Sum of electronic and thermal Free Energies -554.094399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1276 0.4925 -0.3959 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4102 -68.1589 -58.6594 -11.9437 0.6183 0.3661

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