GENERAL INFO

Title: 000072907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.267525819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 3.1926 0.2570 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2638 -87.0897 -83.1851 -8.8002 -4.4906 -0.6924

JOB |

Energies

Energy Value Units
SCF Done: -667.267543047 Eh
Zero-point correction 0.192527 Eh
Thermal correction to Energy 0.206099 Eh
Thermal correction to Enthalpy 0.207043 Eh
Thermal correction to Gibbs Free Energy 0.150962 Eh
Sum of electronic and zero-point Energies -667.075017 Eh
Sum of electronic and thermal Energies -667.061444 Eh
Sum of electronic and thermal Enthalpies -667.060500 Eh
Sum of electronic and thermal Free Energies -667.116581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1561 -3.0133 -0.4209 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3802 -86.7069 -83.3926 -11.2488 -0.8739 -0.2464

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