GENERAL INFO

Title: 000085614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54140
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: -855.614173116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6733 2.4257 -0.4162 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9137 -91.0912 -84.6674 -8.8892 6.0892 1.6368

JOB |

Energies

Energy Value Units
SCF Done: -855.614166204 Eh
Zero-point correction 0.205264 Eh
Thermal correction to Energy 0.222182 Eh
Thermal correction to Enthalpy 0.223126 Eh
Thermal correction to Gibbs Free Energy 0.158575 Eh
Sum of electronic and zero-point Energies -855.408902 Eh
Sum of electronic and thermal Energies -855.391984 Eh
Sum of electronic and thermal Enthalpies -855.391040 Eh
Sum of electronic and thermal Free Energies -855.455591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7921 -1.0095 -1.8553 7.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3390 -86.0918 -88.5226 8.0687 5.2104 -3.0451

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