GENERAL INFO

Title: 000115729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93754
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: -592.371895639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2470 -2.0485 0.0312 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7146 -81.7097 -74.1215 4.4288 -3.3401 11.0942

JOB |

Energies

Energy Value Units
SCF Done: -592.371884776 Eh
Zero-point correction 0.203879 Eh
Thermal correction to Energy 0.216885 Eh
Thermal correction to Enthalpy 0.217829 Eh
Thermal correction to Gibbs Free Energy 0.163645 Eh
Sum of electronic and zero-point Energies -592.168006 Eh
Sum of electronic and thermal Energies -592.154999 Eh
Sum of electronic and thermal Enthalpies -592.154055 Eh
Sum of electronic and thermal Free Energies -592.208240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2201 -2.0606 0.1357 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8216 -80.5574 -75.3354 4.3311 -3.4755 11.4311

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