GENERAL INFO

Title: 000289368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.857159527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 -0.6395 0.8043 1.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3021 -68.8097 -57.9035 -5.7268 -3.4912 0.3035

JOB |

Energies

Energy Value Units
SCF Done: -513.857149090 Eh
Zero-point correction 0.148686 Eh
Thermal correction to Energy 0.158872 Eh
Thermal correction to Enthalpy 0.159817 Eh
Thermal correction to Gibbs Free Energy 0.111978 Eh
Sum of electronic and zero-point Energies -513.708463 Eh
Sum of electronic and thermal Energies -513.698277 Eh
Sum of electronic and thermal Enthalpies -513.697332 Eh
Sum of electronic and thermal Free Energies -513.745171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0796 -0.5093 -0.9019 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0464 -68.9647 -57.8590 5.4954 -2.7820 -2.1488

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