GENERAL INFO

Title: 000094827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61496
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: -780.366466327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2106 4.7372 0.2840 6.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0566 -93.6861 -93.7703 -7.9368 -0.2456 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -780.366455255 Eh
Zero-point correction 0.201801 Eh
Thermal correction to Energy 0.217179 Eh
Thermal correction to Enthalpy 0.218123 Eh
Thermal correction to Gibbs Free Energy 0.155909 Eh
Sum of electronic and zero-point Energies -780.164654 Eh
Sum of electronic and thermal Energies -780.149277 Eh
Sum of electronic and thermal Enthalpies -780.148333 Eh
Sum of electronic and thermal Free Energies -780.210546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 4.7014 -0.0041 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4175 -93.4148 -93.7550 -8.4855 0.2308 -0.0788

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