GENERAL INFO

Title: 000239749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO5
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: -1048.31083128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2221 -3.0603 -2.6651 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3794 -125.4469 -140.8774 5.7637 0.5720 0.0825

JOB |

Energies

Energy Value Units
SCF Done: -1048.31084413 Eh
Zero-point correction 0.278095 Eh
Thermal correction to Energy 0.300008 Eh
Thermal correction to Enthalpy 0.300952 Eh
Thermal correction to Gibbs Free Energy 0.223591 Eh
Sum of electronic and zero-point Energies -1048.032749 Eh
Sum of electronic and thermal Energies -1048.010836 Eh
Sum of electronic and thermal Enthalpies -1048.009892 Eh
Sum of electronic and thermal Free Energies -1048.087253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2669 -1.9808 -2.6093 4.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7968 -122.8717 -140.4551 -10.6861 0.5788 0.0067

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