GENERAL INFO

Title: 000232794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135875
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: -898.242802488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7517 2.1854 0.5078 2.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9667 -109.3429 -109.8384 -0.6527 -0.9944 4.4562

JOB |

Energies

Energy Value Units
SCF Done: -898.242769944 Eh
Zero-point correction 0.286243 Eh
Thermal correction to Energy 0.306077 Eh
Thermal correction to Enthalpy 0.307021 Eh
Thermal correction to Gibbs Free Energy 0.234308 Eh
Sum of electronic and zero-point Energies -897.956526 Eh
Sum of electronic and thermal Energies -897.936693 Eh
Sum of electronic and thermal Enthalpies -897.935749 Eh
Sum of electronic and thermal Free Energies -898.008462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0114 2.0384 0.6498 2.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1041 -109.6714 -109.4328 1.5073 -1.4666 4.0285

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