GENERAL INFO

Title: 000211315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.158590202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 -2.6054 1.2761 3.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2715 -117.6053 -110.5745 -19.6702 -3.3795 6.2561

JOB |

Energies

Energy Value Units
SCF Done: -898.158539243 Eh
Zero-point correction 0.291348 Eh
Thermal correction to Energy 0.307796 Eh
Thermal correction to Enthalpy 0.308740 Eh
Thermal correction to Gibbs Free Energy 0.245892 Eh
Sum of electronic and zero-point Energies -897.867191 Eh
Sum of electronic and thermal Energies -897.850743 Eh
Sum of electronic and thermal Enthalpies -897.849799 Eh
Sum of electronic and thermal Free Energies -897.912647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0646 -2.8678 0.5946 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5796 -121.4919 -108.0592 -18.7911 -8.1888 3.3472

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