GENERAL INFO

Title: 000001237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -630.352790986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9328 -1.4424 -5.1418 5.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5685 -68.0371 -83.5823 3.2973 -2.5278 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -630.352796373 Eh
Zero-point correction 0.209596 Eh
Thermal correction to Energy 0.223311 Eh
Thermal correction to Enthalpy 0.224255 Eh
Thermal correction to Gibbs Free Energy 0.168649 Eh
Sum of electronic and zero-point Energies -630.143200 Eh
Sum of electronic and thermal Energies -630.129485 Eh
Sum of electronic and thermal Enthalpies -630.128541 Eh
Sum of electronic and thermal Free Energies -630.184148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8568 3.2042 4.3058 5.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3858 -69.1356 -81.8477 -2.4219 4.0258 -5.2744

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