GENERAL INFO

Title: 000283814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.214874509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 -2.5277 1.7086 3.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2680 -107.9202 -114.1532 22.0211 -3.6525 4.0714

JOB |

Energies

Energy Value Units
SCF Done: -898.214871750 Eh
Zero-point correction 0.286003 Eh
Thermal correction to Energy 0.306165 Eh
Thermal correction to Enthalpy 0.307109 Eh
Thermal correction to Gibbs Free Energy 0.234430 Eh
Sum of electronic and zero-point Energies -897.928868 Eh
Sum of electronic and thermal Energies -897.908707 Eh
Sum of electronic and thermal Enthalpies -897.907763 Eh
Sum of electronic and thermal Free Energies -897.980442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6718 2.6280 1.5144 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6230 -106.5578 -114.4235 22.4780 1.7163 -5.3190

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