GENERAL INFO

Title: 000175735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 5
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: -1012.48537212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7018 -0.0482 -0.0010 10.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4801 -120.0505 -126.2596 0.7361 0.0023 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1012.48537108 Eh
Zero-point correction 0.319096 Eh
Thermal correction to Energy 0.337218 Eh
Thermal correction to Enthalpy 0.338162 Eh
Thermal correction to Gibbs Free Energy 0.271790 Eh
Sum of electronic and zero-point Energies -1012.166275 Eh
Sum of electronic and thermal Energies -1012.148153 Eh
Sum of electronic and thermal Enthalpies -1012.147209 Eh
Sum of electronic and thermal Free Energies -1012.213582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7016 0.0680 0.0010 10.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6635 -120.0528 -126.2596 -0.7513 -0.0035 0.0007

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