GENERAL INFO

Title: 000223036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132154
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: -973.143854113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 1.2201 3.7564 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7165 -111.1641 -122.8515 4.9491 -4.6738 -4.8304

JOB |

Energies

Energy Value Units
SCF Done: -973.143871062 Eh
Zero-point correction 0.277704 Eh
Thermal correction to Energy 0.296739 Eh
Thermal correction to Enthalpy 0.297683 Eh
Thermal correction to Gibbs Free Energy 0.226714 Eh
Sum of electronic and zero-point Energies -972.866167 Eh
Sum of electronic and thermal Energies -972.847132 Eh
Sum of electronic and thermal Enthalpies -972.846188 Eh
Sum of electronic and thermal Free Energies -972.917157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4191 -1.2976 3.7244 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4021 -111.9992 -123.2712 4.7206 4.5651 4.1370

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