GENERAL INFO

Title: 000285647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -897.020633591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 -0.8016 -0.8779 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9041 -85.4024 -115.8582 -5.1569 3.1755 5.3962

JOB |

Energies

Energy Value Units
SCF Done: -897.020635950 Eh
Zero-point correction 0.264404 Eh
Thermal correction to Energy 0.282853 Eh
Thermal correction to Enthalpy 0.283797 Eh
Thermal correction to Gibbs Free Energy 0.215862 Eh
Sum of electronic and zero-point Energies -896.756232 Eh
Sum of electronic and thermal Energies -896.737783 Eh
Sum of electronic and thermal Enthalpies -896.736839 Eh
Sum of electronic and thermal Free Energies -896.804774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 0.7251 -0.8920 1.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7812 -86.9647 -115.2380 -8.3877 -2.2385 -6.6010

Report data Creative Commons License
This HTML file Creative Commons License