GENERAL INFO

Title: 000236110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.226528833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 0.3575 0.4502 1.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4676 -82.4070 -63.8967 6.2991 2.4459 -2.3553

JOB |

Energies

Energy Value Units
SCF Done: -517.226548387 Eh
Zero-point correction 0.200640 Eh
Thermal correction to Energy 0.212394 Eh
Thermal correction to Enthalpy 0.213338 Eh
Thermal correction to Gibbs Free Energy 0.162492 Eh
Sum of electronic and zero-point Energies -517.025908 Eh
Sum of electronic and thermal Energies -517.014155 Eh
Sum of electronic and thermal Enthalpies -517.013210 Eh
Sum of electronic and thermal Free Energies -517.064056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 0.2794 -0.4269 1.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5673 -82.8349 -64.2405 -4.6635 2.2456 3.2840

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