GENERAL INFO

Title: 000244088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO5
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: -1048.21041646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5911 -2.3820 -2.5455 9.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2144 -132.9435 -126.8733 6.3378 4.7855 -1.3197

JOB |

Energies

Energy Value Units
SCF Done: -1048.21036680 Eh
Zero-point correction 0.278414 Eh
Thermal correction to Energy 0.299418 Eh
Thermal correction to Enthalpy 0.300362 Eh
Thermal correction to Gibbs Free Energy 0.225951 Eh
Sum of electronic and zero-point Energies -1047.931953 Eh
Sum of electronic and thermal Energies -1047.910948 Eh
Sum of electronic and thermal Enthalpies -1047.910004 Eh
Sum of electronic and thermal Free Energies -1047.984416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5566 0.6968 -3.5011 9.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5303 -127.8290 -131.9938 -0.5829 7.4803 -3.0409

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