GENERAL INFO

Title: 000114962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.974217411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3522 2.4040 -0.9074 4.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9959 -118.9107 -118.1766 -0.2480 0.4950 1.2440

JOB |

Energies

Energy Value Units
SCF Done: -940.974173863 Eh
Zero-point correction 0.379605 Eh
Thermal correction to Energy 0.402014 Eh
Thermal correction to Enthalpy 0.402958 Eh
Thermal correction to Gibbs Free Energy 0.325417 Eh
Sum of electronic and zero-point Energies -940.594569 Eh
Sum of electronic and thermal Energies -940.572160 Eh
Sum of electronic and thermal Enthalpies -940.571215 Eh
Sum of electronic and thermal Free Energies -940.648757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4755 2.3337 -0.5600 4.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1948 -119.7316 -117.8413 -1.4554 0.9558 1.0426

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