GENERAL INFO

Title: 000255482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO6
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: -1086.44258926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9737 1.0681 -0.4557 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3763 -148.9958 -126.2820 8.2181 -6.1350 -2.7713

JOB |

Energies

Energy Value Units
SCF Done: -1086.44259047 Eh
Zero-point correction 0.300344 Eh
Thermal correction to Energy 0.322067 Eh
Thermal correction to Enthalpy 0.323011 Eh
Thermal correction to Gibbs Free Energy 0.247576 Eh
Sum of electronic and zero-point Energies -1086.142247 Eh
Sum of electronic and thermal Energies -1086.120523 Eh
Sum of electronic and thermal Enthalpies -1086.119579 Eh
Sum of electronic and thermal Free Energies -1086.195015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5280 1.2954 0.5830 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8126 -149.2154 -127.1274 9.2235 -3.2876 0.3238

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