GENERAL INFO

Title: 000013281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10138
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: -855.520316161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0481 -1.1701 1.1123 5.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3207 -99.9077 -101.0449 -5.5609 -15.4539 -5.9950

JOB |

Energies

Energy Value Units
SCF Done: -855.520311714 Eh
Zero-point correction 0.205973 Eh
Thermal correction to Energy 0.222344 Eh
Thermal correction to Enthalpy 0.223288 Eh
Thermal correction to Gibbs Free Energy 0.158293 Eh
Sum of electronic and zero-point Energies -855.314339 Eh
Sum of electronic and thermal Energies -855.297968 Eh
Sum of electronic and thermal Enthalpies -855.297023 Eh
Sum of electronic and thermal Free Energies -855.362019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2418 0.0496 -0.7824 5.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8399 -106.9446 -92.6933 13.9315 -5.2978 -1.9061

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