GENERAL INFO

Title: 000226267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.657757226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0666 2.5266 -1.6449 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7473 -88.0353 -97.3187 -7.5310 -6.8427 2.4772

JOB |

Energies

Energy Value Units
SCF Done: -781.657732501 Eh
Zero-point correction 0.224181 Eh
Thermal correction to Energy 0.240839 Eh
Thermal correction to Enthalpy 0.241783 Eh
Thermal correction to Gibbs Free Energy 0.175622 Eh
Sum of electronic and zero-point Energies -781.433552 Eh
Sum of electronic and thermal Energies -781.416894 Eh
Sum of electronic and thermal Enthalpies -781.415949 Eh
Sum of electronic and thermal Free Energies -781.482110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7334 -2.9587 0.9674 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5745 -90.5716 -94.6175 4.8425 9.3884 3.7530

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