GENERAL INFO

Title: 000244974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148816
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: -973.306204026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9052 1.3138 1.6630 2.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1013 -103.9513 -118.5732 0.5265 -1.8683 1.5935

JOB |

Energies

Energy Value Units
SCF Done: -973.306215501 Eh
Zero-point correction 0.289229 Eh
Thermal correction to Energy 0.309546 Eh
Thermal correction to Enthalpy 0.310490 Eh
Thermal correction to Gibbs Free Energy 0.237526 Eh
Sum of electronic and zero-point Energies -973.016987 Eh
Sum of electronic and thermal Energies -972.996670 Eh
Sum of electronic and thermal Enthalpies -972.995726 Eh
Sum of electronic and thermal Free Energies -973.068689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0875 1.4214 -1.3206 2.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9061 -104.3465 -118.7845 -0.2681 -2.2435 1.4762

Report data Creative Commons License
This HTML file Creative Commons License