GENERAL INFO

Title: 000206356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5
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: -1010.12976971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 2.3670 1.6106 3.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4582 -134.8961 -125.0421 10.3424 11.2092 -11.7051

JOB |

Energies

Energy Value Units
SCF Done: -1010.12975295 Eh
Zero-point correction 0.272397 Eh
Thermal correction to Energy 0.293008 Eh
Thermal correction to Enthalpy 0.293952 Eh
Thermal correction to Gibbs Free Energy 0.218467 Eh
Sum of electronic and zero-point Energies -1009.857356 Eh
Sum of electronic and thermal Energies -1009.836745 Eh
Sum of electronic and thermal Enthalpies -1009.835801 Eh
Sum of electronic and thermal Free Energies -1009.911286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7890 -2.9363 -0.0309 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5179 -141.9401 -117.1257 17.3137 -3.7171 -1.4271

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