GENERAL INFO

Title: 000069915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 5
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: -855.504878996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7247 -2.6827 -0.0096 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8005 -97.8066 -107.2388 9.6162 -1.6675 2.8917

JOB |

Energies

Energy Value Units
SCF Done: -855.504881675 Eh
Zero-point correction 0.205303 Eh
Thermal correction to Energy 0.220824 Eh
Thermal correction to Enthalpy 0.221768 Eh
Thermal correction to Gibbs Free Energy 0.160435 Eh
Sum of electronic and zero-point Energies -855.299579 Eh
Sum of electronic and thermal Energies -855.284058 Eh
Sum of electronic and thermal Enthalpies -855.283114 Eh
Sum of electronic and thermal Free Energies -855.344447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9411 -2.5241 0.1772 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7338 -99.4002 -106.8086 -7.5534 -1.0779 -3.4135

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