GENERAL INFO

Title: 000097590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -592.364335198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5010 -2.2201 -2.0403 6.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9693 -67.9378 -71.6683 6.3564 6.1495 -4.3489

JOB |

Energies

Energy Value Units
SCF Done: -592.364326377 Eh
Zero-point correction 0.204925 Eh
Thermal correction to Energy 0.217730 Eh
Thermal correction to Enthalpy 0.218675 Eh
Thermal correction to Gibbs Free Energy 0.164211 Eh
Sum of electronic and zero-point Energies -592.159401 Eh
Sum of electronic and thermal Energies -592.146596 Eh
Sum of electronic and thermal Enthalpies -592.145652 Eh
Sum of electronic and thermal Free Energies -592.200116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3900 1.8377 -2.6308 6.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8325 -67.1977 -73.4275 5.3448 -7.8265 4.4358

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