GENERAL INFO

Title: 000271556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.074096227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 -0.8296 0.4893 1.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7499 -90.3657 -105.8031 17.2369 -2.0841 2.0552

JOB |

Energies

Energy Value Units
SCF Done: -823.074084812 Eh
Zero-point correction 0.282547 Eh
Thermal correction to Energy 0.300200 Eh
Thermal correction to Enthalpy 0.301144 Eh
Thermal correction to Gibbs Free Energy 0.236213 Eh
Sum of electronic and zero-point Energies -822.791538 Eh
Sum of electronic and thermal Energies -822.773885 Eh
Sum of electronic and thermal Enthalpies -822.772941 Eh
Sum of electronic and thermal Free Energies -822.837871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9410 -0.7187 0.4823 1.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7425 -94.0535 -105.9998 18.5254 -2.3498 2.3960

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