GENERAL INFO

Title: 000268984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.833048532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.0765 -0.0512 1.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5035 -110.5495 -113.8328 11.4937 -0.9312 -4.5661

JOB |

Energies

Energy Value Units
SCF Done: -895.833052438 Eh
Zero-point correction 0.241880 Eh
Thermal correction to Energy 0.259485 Eh
Thermal correction to Enthalpy 0.260430 Eh
Thermal correction to Gibbs Free Energy 0.195065 Eh
Sum of electronic and zero-point Energies -895.591173 Eh
Sum of electronic and thermal Energies -895.573567 Eh
Sum of electronic and thermal Enthalpies -895.572623 Eh
Sum of electronic and thermal Free Energies -895.637987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 0.0234 -0.0942 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1101 -102.9285 -114.1256 -15.4152 3.8530 1.8017

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