GENERAL INFO

Title: 000291604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.357609763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2969 1.2820 1.0742 1.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3238 -71.1886 -70.6834 -15.0466 -4.4395 3.6693

JOB |

Energies

Energy Value Units
SCF Done: -592.357651209 Eh
Zero-point correction 0.202533 Eh
Thermal correction to Energy 0.216140 Eh
Thermal correction to Enthalpy 0.217085 Eh
Thermal correction to Gibbs Free Energy 0.161959 Eh
Sum of electronic and zero-point Energies -592.155118 Eh
Sum of electronic and thermal Energies -592.141511 Eh
Sum of electronic and thermal Enthalpies -592.140567 Eh
Sum of electronic and thermal Free Energies -592.195692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 -1.5635 -0.6238 1.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1459 -78.6980 -72.6982 9.8239 1.1507 3.4890

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