GENERAL INFO

Title: 000264327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163143
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: -898.226158498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 1.3567 -0.0980 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1647 -105.8108 -115.1193 -2.2612 -0.3316 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -898.226152699 Eh
Zero-point correction 0.286996 Eh
Thermal correction to Energy 0.306368 Eh
Thermal correction to Enthalpy 0.307312 Eh
Thermal correction to Gibbs Free Energy 0.234893 Eh
Sum of electronic and zero-point Energies -897.939157 Eh
Sum of electronic and thermal Energies -897.919785 Eh
Sum of electronic and thermal Enthalpies -897.918841 Eh
Sum of electronic and thermal Free Energies -897.991260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 1.3328 0.0976 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1110 -105.7508 -114.9759 -2.8150 -0.0827 1.1665

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