GENERAL INFO

Title: 000191545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115097
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: -592.362540034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 -2.8437 1.2170 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9440 -83.8402 -73.6394 -7.5685 -9.0375 -8.6121

JOB |

Energies

Energy Value Units
SCF Done: -592.362557406 Eh
Zero-point correction 0.204186 Eh
Thermal correction to Energy 0.217219 Eh
Thermal correction to Enthalpy 0.218163 Eh
Thermal correction to Gibbs Free Energy 0.164066 Eh
Sum of electronic and zero-point Energies -592.158372 Eh
Sum of electronic and thermal Energies -592.145338 Eh
Sum of electronic and thermal Enthalpies -592.144394 Eh
Sum of electronic and thermal Free Energies -592.198492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 -2.1553 -2.3444 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9429 -85.3174 -70.6813 13.8484 -5.0626 1.3225

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