GENERAL INFO

Title: 000273351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.132214638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 -0.6824 -5.8135 5.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7853 -106.4201 -113.1404 -2.9687 -3.0532 -4.8370

JOB |

Energies

Energy Value Units
SCF Done: -934.132263088 Eh
Zero-point correction 0.263065 Eh
Thermal correction to Energy 0.281536 Eh
Thermal correction to Enthalpy 0.282480 Eh
Thermal correction to Gibbs Free Energy 0.212677 Eh
Sum of electronic and zero-point Energies -933.869198 Eh
Sum of electronic and thermal Energies -933.850728 Eh
Sum of electronic and thermal Enthalpies -933.849783 Eh
Sum of electronic and thermal Free Energies -933.919586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 -0.3191 -5.8427 5.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2962 -105.9337 -114.1188 -2.6044 -2.2324 -4.5671

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