GENERAL INFO

Title: 000117205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.040801814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5018 -2.2024 0.3847 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1841 -118.3075 -122.1098 -12.3318 6.6211 7.5440

JOB |

Energies

Energy Value Units
SCF Done: -957.040695222 Eh
Zero-point correction 0.366310 Eh
Thermal correction to Energy 0.390532 Eh
Thermal correction to Enthalpy 0.391476 Eh
Thermal correction to Gibbs Free Energy 0.311327 Eh
Sum of electronic and zero-point Energies -956.674385 Eh
Sum of electronic and thermal Energies -956.650163 Eh
Sum of electronic and thermal Enthalpies -956.649219 Eh
Sum of electronic and thermal Free Energies -956.729368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0671 -2.9965 -1.0690 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6723 -123.4739 -126.9181 3.9305 3.9325 -10.4000

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