GENERAL INFO

Title: 000269190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163834
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: -973.337921286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5451 -3.3867 1.0504 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1556 -102.4380 -116.0036 4.2365 3.4840 -3.6440

JOB |

Energies

Energy Value Units
SCF Done: -973.337913017 Eh
Zero-point correction 0.289820 Eh
Thermal correction to Energy 0.310918 Eh
Thermal correction to Enthalpy 0.311862 Eh
Thermal correction to Gibbs Free Energy 0.237211 Eh
Sum of electronic and zero-point Energies -973.048093 Eh
Sum of electronic and thermal Energies -973.026995 Eh
Sum of electronic and thermal Enthalpies -973.026051 Eh
Sum of electronic and thermal Free Energies -973.100702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2518 -3.5622 -0.8401 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5591 -102.3795 -116.2255 -3.5685 4.0572 2.9470

Report data Creative Commons License
This HTML file Creative Commons License