GENERAL INFO

Title: 000100185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4
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: -781.646922065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1729 1.8429 -2.1898 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6075 -75.6819 -97.6930 6.3624 1.9457 1.9838

JOB |

Energies

Energy Value Units
SCF Done: -781.646932886 Eh
Zero-point correction 0.225962 Eh
Thermal correction to Energy 0.241100 Eh
Thermal correction to Enthalpy 0.242044 Eh
Thermal correction to Gibbs Free Energy 0.184146 Eh
Sum of electronic and zero-point Energies -781.420971 Eh
Sum of electronic and thermal Energies -781.405833 Eh
Sum of electronic and thermal Enthalpies -781.404889 Eh
Sum of electronic and thermal Free Energies -781.462786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1663 -1.8781 2.1633 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6274 -75.9523 -97.6699 -6.6467 -1.9169 2.2951

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