GENERAL INFO

Title: 000294723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.307511837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6872 1.4491 -3.7183 6.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6777 -74.8380 -78.8974 1.2845 -16.0159 0.6615

JOB |

Energies

Energy Value Units
SCF Done: -630.307477996 Eh
Zero-point correction 0.207795 Eh
Thermal correction to Energy 0.222646 Eh
Thermal correction to Enthalpy 0.223590 Eh
Thermal correction to Gibbs Free Energy 0.162744 Eh
Sum of electronic and zero-point Energies -630.099683 Eh
Sum of electronic and thermal Energies -630.084832 Eh
Sum of electronic and thermal Enthalpies -630.083888 Eh
Sum of electronic and thermal Free Energies -630.144734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2682 3.1850 -0.0486 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1640 -72.7719 -74.5967 -11.4418 -3.3467 1.2829

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