GENERAL INFO

Title: 000256586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162568
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: -973.089946023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4405 -1.0719 0.8836 2.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7839 -126.3863 -124.4634 8.2027 13.0195 6.0922

JOB |

Energies

Energy Value Units
SCF Done: -973.089905266 Eh
Zero-point correction 0.278230 Eh
Thermal correction to Energy 0.295774 Eh
Thermal correction to Enthalpy 0.296719 Eh
Thermal correction to Gibbs Free Energy 0.231446 Eh
Sum of electronic and zero-point Energies -972.811675 Eh
Sum of electronic and thermal Energies -972.794131 Eh
Sum of electronic and thermal Enthalpies -972.793187 Eh
Sum of electronic and thermal Free Energies -972.858459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4714 -1.0182 -0.8968 2.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7477 -125.6506 -125.8338 -9.0559 11.3062 -5.7851

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