GENERAL INFO

Title: 000046954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.316716626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3616 -3.6889 3.0218 5.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9148 -66.3221 -119.3237 21.0927 -11.2050 -2.7365

JOB |

Energies

Energy Value Units
SCF Done: -994.316730205 Eh
Zero-point correction 0.365568 Eh
Thermal correction to Energy 0.389166 Eh
Thermal correction to Enthalpy 0.390110 Eh
Thermal correction to Gibbs Free Energy 0.310966 Eh
Sum of electronic and zero-point Energies -993.951162 Eh
Sum of electronic and thermal Energies -993.927564 Eh
Sum of electronic and thermal Enthalpies -993.926620 Eh
Sum of electronic and thermal Free Energies -994.005764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2194 -0.7419 3.2908 5.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6459 -89.2148 -120.5184 -4.0719 -6.5683 3.5166

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