GENERAL INFO

Title: 000292597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181036
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: -973.321651773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6672 -2.5233 0.8094 8.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6555 -113.0018 -115.1564 -11.0065 -6.8379 3.0638

JOB |

Energies

Energy Value Units
SCF Done: -973.321636064 Eh
Zero-point correction 0.289625 Eh
Thermal correction to Energy 0.310755 Eh
Thermal correction to Enthalpy 0.311699 Eh
Thermal correction to Gibbs Free Energy 0.234530 Eh
Sum of electronic and zero-point Energies -973.032011 Eh
Sum of electronic and thermal Energies -973.010881 Eh
Sum of electronic and thermal Enthalpies -973.009937 Eh
Sum of electronic and thermal Free Energies -973.087106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9176 0.9889 -1.4657 8.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9392 -109.6470 -113.7732 7.6964 5.1216 5.4493

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