GENERAL INFO

Title: 000028340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -955.936323174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3986 3.3004 -1.5259 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9653 -121.8069 -125.6802 -12.6352 8.2519 -4.4336

JOB |

Energies

Energy Value Units
SCF Done: -955.936301473 Eh
Zero-point correction 0.351596 Eh
Thermal correction to Energy 0.371844 Eh
Thermal correction to Enthalpy 0.372788 Eh
Thermal correction to Gibbs Free Energy 0.300814 Eh
Sum of electronic and zero-point Energies -955.584705 Eh
Sum of electronic and thermal Energies -955.564457 Eh
Sum of electronic and thermal Enthalpies -955.563513 Eh
Sum of electronic and thermal Free Energies -955.635487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 3.5770 0.3975 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8545 -117.6090 -128.0888 14.5667 3.1429 2.5821

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