GENERAL INFO

Title: 000277036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174330
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: -973.077693306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6073 -2.8872 -2.9525 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7994 -123.8395 -121.6488 11.1239 13.7508 3.5624

JOB |

Energies

Energy Value Units
SCF Done: -973.077696056 Eh
Zero-point correction 0.275914 Eh
Thermal correction to Energy 0.293934 Eh
Thermal correction to Enthalpy 0.294878 Eh
Thermal correction to Gibbs Free Energy 0.227874 Eh
Sum of electronic and zero-point Energies -972.801782 Eh
Sum of electronic and thermal Energies -972.783762 Eh
Sum of electronic and thermal Enthalpies -972.782818 Eh
Sum of electronic and thermal Free Energies -972.849822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 -4.1278 -0.0049 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7280 -118.3158 -126.4011 -17.3204 0.0386 0.0139

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