GENERAL INFO

Title: 000264610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.528284133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 4.9074 -0.8673 5.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1571 -100.4907 -99.7361 15.0039 -1.3549 -6.9079

JOB |

Energies

Energy Value Units
SCF Done: -855.528258594 Eh
Zero-point correction 0.206568 Eh
Thermal correction to Energy 0.222660 Eh
Thermal correction to Enthalpy 0.223605 Eh
Thermal correction to Gibbs Free Energy 0.158153 Eh
Sum of electronic and zero-point Energies -855.321691 Eh
Sum of electronic and thermal Energies -855.305598 Eh
Sum of electronic and thermal Enthalpies -855.304654 Eh
Sum of electronic and thermal Free Energies -855.370105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 4.8219 0.6005 5.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3659 -99.0165 -100.3133 -14.7115 -0.2507 7.2116

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