GENERAL INFO

Title: 000169925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -856.701250572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2282 0.0578 1.7496 6.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7898 -102.3960 -98.5600 13.0070 -8.2300 1.3072

JOB |

Energies

Energy Value Units
SCF Done: -856.701216209 Eh
Zero-point correction 0.228378 Eh
Thermal correction to Energy 0.245368 Eh
Thermal correction to Enthalpy 0.246312 Eh
Thermal correction to Gibbs Free Energy 0.179431 Eh
Sum of electronic and zero-point Energies -856.472838 Eh
Sum of electronic and thermal Energies -856.455849 Eh
Sum of electronic and thermal Enthalpies -856.454904 Eh
Sum of electronic and thermal Free Energies -856.521785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1994 0.2425 -1.8341 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8671 -103.4002 -98.3192 -13.1111 -7.4469 -1.3991

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