GENERAL INFO

Title: 000299805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.19609238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2704 5.8789 0.1433 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8274 -114.1860 -118.3277 -9.3193 -7.4897 -5.5728

JOB |

Energies

Energy Value Units
SCF Done: -1009.19604053 Eh
Zero-point correction 0.267694 Eh
Thermal correction to Energy 0.286445 Eh
Thermal correction to Enthalpy 0.287390 Eh
Thermal correction to Gibbs Free Energy 0.219490 Eh
Sum of electronic and zero-point Energies -1008.928346 Eh
Sum of electronic and thermal Energies -1008.909595 Eh
Sum of electronic and thermal Enthalpies -1008.908651 Eh
Sum of electronic and thermal Free Energies -1008.976551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2224 5.7061 -1.4640 6.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1512 -117.8412 -116.1201 -9.1833 -4.1844 -6.8528

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