GENERAL INFO

Title: 000234339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135996
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: -898.235297174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2708 1.3503 -2.7929 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3996 -114.8093 -115.3402 2.4152 1.9207 4.5745

JOB |

Energies

Energy Value Units
SCF Done: -898.235334228 Eh
Zero-point correction 0.291151 Eh
Thermal correction to Energy 0.308458 Eh
Thermal correction to Enthalpy 0.309402 Eh
Thermal correction to Gibbs Free Energy 0.241855 Eh
Sum of electronic and zero-point Energies -897.944183 Eh
Sum of electronic and thermal Energies -897.926876 Eh
Sum of electronic and thermal Enthalpies -897.925932 Eh
Sum of electronic and thermal Free Energies -897.993479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 -1.5628 2.6879 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1011 -115.5221 -115.2827 0.8184 -1.4518 4.3381

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