GENERAL INFO

Title: 000293819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
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: -973.136580040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7157 -0.0531 -0.3337 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8133 -121.4222 -122.8226 -9.5587 -6.8518 4.5786

JOB |

Energies

Energy Value Units
SCF Done: -973.136525101 Eh
Zero-point correction 0.277629 Eh
Thermal correction to Energy 0.296900 Eh
Thermal correction to Enthalpy 0.297845 Eh
Thermal correction to Gibbs Free Energy 0.226696 Eh
Sum of electronic and zero-point Energies -972.858896 Eh
Sum of electronic and thermal Energies -972.839625 Eh
Sum of electronic and thermal Enthalpies -972.838680 Eh
Sum of electronic and thermal Free Energies -972.909829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7277 0.1618 -0.0400 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3540 -116.7779 -126.8370 11.3712 0.0163 -0.0228

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