GENERAL INFO

Title: 000126851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1011.42592021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3997 -1.9384 1.6821 3.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7315 -126.0151 -131.9736 9.2269 5.3957 2.3029

JOB |

Energies

Energy Value Units
SCF Done: -1011.42591334 Eh
Zero-point correction 0.296551 Eh
Thermal correction to Energy 0.316569 Eh
Thermal correction to Enthalpy 0.317513 Eh
Thermal correction to Gibbs Free Energy 0.244747 Eh
Sum of electronic and zero-point Energies -1011.129362 Eh
Sum of electronic and thermal Energies -1011.109345 Eh
Sum of electronic and thermal Enthalpies -1011.108401 Eh
Sum of electronic and thermal Free Energies -1011.181166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3665 1.8407 -1.8325 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6375 -125.5229 -132.2692 -9.6699 -4.6378 1.7037

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