GENERAL INFO

Title: 000235652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137156
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: -781.576862334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7014 -4.1490 0.6714 7.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7555 -95.3112 -93.2812 9.7429 -1.6017 0.6955

JOB |

Energies

Energy Value Units
SCF Done: -781.576858008 Eh
Zero-point correction 0.224733 Eh
Thermal correction to Energy 0.239761 Eh
Thermal correction to Enthalpy 0.240705 Eh
Thermal correction to Gibbs Free Energy 0.180830 Eh
Sum of electronic and zero-point Energies -781.352125 Eh
Sum of electronic and thermal Energies -781.337097 Eh
Sum of electronic and thermal Enthalpies -781.336153 Eh
Sum of electronic and thermal Free Energies -781.396028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7553 4.1292 -0.0069 7.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8824 -95.0330 -93.1314 -10.3073 0.0193 -0.0022

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