GENERAL INFO

Title: 000195359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118626
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: -780.423002107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1650 -4.8995 0.8115 10.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0984 -83.7313 -95.8313 11.9270 5.6280 -2.8517

JOB |

Energies

Energy Value Units
SCF Done: -780.422990234 Eh
Zero-point correction 0.204462 Eh
Thermal correction to Energy 0.218742 Eh
Thermal correction to Enthalpy 0.219687 Eh
Thermal correction to Gibbs Free Energy 0.161867 Eh
Sum of electronic and zero-point Energies -780.218528 Eh
Sum of electronic and thermal Energies -780.204248 Eh
Sum of electronic and thermal Enthalpies -780.203304 Eh
Sum of electronic and thermal Free Energies -780.261123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2284 -4.7655 -0.8877 10.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6628 -83.3059 -95.7391 -12.0185 5.4299 2.7286

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