GENERAL INFO

Title: 000299790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.376615656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6849 2.3477 1.9178 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0182 -133.2813 -120.4783 11.9828 -7.6713 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -973.376598970 Eh
Zero-point correction 0.290852 Eh
Thermal correction to Energy 0.311007 Eh
Thermal correction to Enthalpy 0.311952 Eh
Thermal correction to Gibbs Free Energy 0.240634 Eh
Sum of electronic and zero-point Energies -973.085747 Eh
Sum of electronic and thermal Energies -973.065592 Eh
Sum of electronic and thermal Enthalpies -973.064647 Eh
Sum of electronic and thermal Free Energies -973.135965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3754 -2.1845 2.1785 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9571 -133.3846 -121.9532 13.0054 2.5478 -0.4814

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