GENERAL INFO

Title: 000258583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160917
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: -973.140094086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 5.6248 -1.4136 5.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3772 -128.3495 -125.6206 -0.3032 2.2237 1.8280

JOB |

Energies

Energy Value Units
SCF Done: -973.140091627 Eh
Zero-point correction 0.276523 Eh
Thermal correction to Energy 0.295896 Eh
Thermal correction to Enthalpy 0.296840 Eh
Thermal correction to Gibbs Free Energy 0.226519 Eh
Sum of electronic and zero-point Energies -972.863569 Eh
Sum of electronic and thermal Energies -972.844196 Eh
Sum of electronic and thermal Enthalpies -972.843252 Eh
Sum of electronic and thermal Free Energies -972.913573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 5.5974 1.5355 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3675 -128.0974 -125.8380 0.7672 1.7404 -1.9513

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