GENERAL INFO

Title: 000139035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -780.443285661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 2.3494 0.8488 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1525 -86.1644 -94.8513 -11.7794 -3.5874 -2.6322

JOB |

Energies

Energy Value Units
SCF Done: -780.443309934 Eh
Zero-point correction 0.203234 Eh
Thermal correction to Energy 0.218260 Eh
Thermal correction to Enthalpy 0.219205 Eh
Thermal correction to Gibbs Free Energy 0.161081 Eh
Sum of electronic and zero-point Energies -780.240076 Eh
Sum of electronic and thermal Energies -780.225049 Eh
Sum of electronic and thermal Enthalpies -780.224105 Eh
Sum of electronic and thermal Free Energies -780.282229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9444 2.4309 0.6195 3.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1028 -87.0137 -94.2626 -12.1635 -2.3540 -3.5136

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