GENERAL INFO

Title: 000126826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67903
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: -1011.40606078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6615 -0.6747 3.8168 4.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3133 -132.0638 -123.4198 7.1586 -8.9133 7.1990

JOB |

Energies

Energy Value Units
SCF Done: -1011.40606510 Eh
Zero-point correction 0.296488 Eh
Thermal correction to Energy 0.317137 Eh
Thermal correction to Enthalpy 0.318081 Eh
Thermal correction to Gibbs Free Energy 0.244148 Eh
Sum of electronic and zero-point Energies -1011.109577 Eh
Sum of electronic and thermal Energies -1011.088928 Eh
Sum of electronic and thermal Enthalpies -1011.087984 Eh
Sum of electronic and thermal Free Energies -1011.161917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 0.6962 3.8052 4.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4656 -132.3504 -123.3326 7.0820 8.6177 -7.5066

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