GENERAL INFO

Title: 000060145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37359
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: -941.001687117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7605 0.5602 2.0052 4.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2520 -113.7200 -131.2334 1.7411 -0.2161 1.6711

JOB |

Energies

Energy Value Units
SCF Done: -941.001755036 Eh
Zero-point correction 0.381287 Eh
Thermal correction to Energy 0.402942 Eh
Thermal correction to Enthalpy 0.403886 Eh
Thermal correction to Gibbs Free Energy 0.329409 Eh
Sum of electronic and zero-point Energies -940.620468 Eh
Sum of electronic and thermal Energies -940.598813 Eh
Sum of electronic and thermal Enthalpies -940.597869 Eh
Sum of electronic and thermal Free Energies -940.672346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7794 -1.1647 1.6828 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8827 -113.1515 -131.1833 0.8351 0.7052 -0.5229

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