GENERAL INFO

Title: 000268835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO5
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: -780.587664320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9193 1.2625 0.8157 1.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3001 -89.2620 -86.0006 7.1254 2.6278 2.5143

JOB |

Energies

Energy Value Units
SCF Done: -780.587653183 Eh
Zero-point correction 0.218804 Eh
Thermal correction to Energy 0.232565 Eh
Thermal correction to Enthalpy 0.233510 Eh
Thermal correction to Gibbs Free Energy 0.178693 Eh
Sum of electronic and zero-point Energies -780.368850 Eh
Sum of electronic and thermal Energies -780.355088 Eh
Sum of electronic and thermal Enthalpies -780.354144 Eh
Sum of electronic and thermal Free Energies -780.408960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2492 1.2316 -0.1619 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2889 -89.8277 -88.6077 -4.7566 -0.3158 -2.8027

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