GENERAL INFO

Title: 000280243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174818
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: -898.148420264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4008 -2.3631 -0.8495 2.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7050 -102.8440 -111.8567 -5.7026 -2.3839 -2.7693

JOB |

Energies

Energy Value Units
SCF Done: -898.148414420 Eh
Zero-point correction 0.286706 Eh
Thermal correction to Energy 0.304273 Eh
Thermal correction to Enthalpy 0.305217 Eh
Thermal correction to Gibbs Free Energy 0.239801 Eh
Sum of electronic and zero-point Energies -897.861708 Eh
Sum of electronic and thermal Energies -897.844142 Eh
Sum of electronic and thermal Enthalpies -897.843198 Eh
Sum of electronic and thermal Free Energies -897.908614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4120 -2.3575 -0.8594 2.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7139 -102.6445 -112.0218 -5.4292 -2.4394 -2.8347

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