GENERAL INFO

Title: 000224416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO5
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: -972.148249884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5845 -8.1789 -0.1562 8.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1923 -113.6817 -114.5506 -1.9437 -5.4509 -6.2975

JOB |

Energies

Energy Value Units
SCF Done: -972.148290707 Eh
Zero-point correction 0.269029 Eh
Thermal correction to Energy 0.288643 Eh
Thermal correction to Enthalpy 0.289587 Eh
Thermal correction to Gibbs Free Energy 0.220028 Eh
Sum of electronic and zero-point Energies -971.879262 Eh
Sum of electronic and thermal Energies -971.859648 Eh
Sum of electronic and thermal Enthalpies -971.858703 Eh
Sum of electronic and thermal Free Energies -971.928263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4127 7.9757 2.1230 8.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2025 -111.5895 -117.1912 1.5386 6.0607 -5.3352

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