GENERAL INFO

Title: 000287246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4
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: -936.281149807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9363 0.0230 -0.7100 3.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6923 -106.1002 -119.1370 -24.8963 0.0191 4.9341

JOB |

Energies

Energy Value Units
SCF Done: -936.281190891 Eh
Zero-point correction 0.293453 Eh
Thermal correction to Energy 0.313003 Eh
Thermal correction to Enthalpy 0.313947 Eh
Thermal correction to Gibbs Free Energy 0.244380 Eh
Sum of electronic and zero-point Energies -935.987738 Eh
Sum of electronic and thermal Energies -935.968188 Eh
Sum of electronic and thermal Enthalpies -935.967244 Eh
Sum of electronic and thermal Free Energies -936.036811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9048 -0.8593 0.1045 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9998 -116.8227 -118.6472 23.8417 0.7390 1.4481

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