GENERAL INFO

Title: 000099557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -932.883894933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 -1.5898 -0.2185 1.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2904 -117.5007 -114.5053 12.0573 3.0982 1.7732

JOB |

Energies

Energy Value Units
SCF Done: -932.883898202 Eh
Zero-point correction 0.239671 Eh
Thermal correction to Energy 0.256925 Eh
Thermal correction to Enthalpy 0.257870 Eh
Thermal correction to Gibbs Free Energy 0.190746 Eh
Sum of electronic and zero-point Energies -932.644227 Eh
Sum of electronic and thermal Energies -932.626973 Eh
Sum of electronic and thermal Enthalpies -932.626029 Eh
Sum of electronic and thermal Free Energies -932.693153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 -1.5970 -0.2084 1.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2249 -117.5545 -114.6298 12.0533 2.3708 1.6609

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