GENERAL INFO

Title: 000192960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114343
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: -955.877285612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8880 3.2117 3.7420 5.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2976 -122.0702 -117.5000 9.0560 -22.1261 0.4197

JOB |

Energies

Energy Value Units
SCF Done: -955.877162630 Eh
Zero-point correction 0.346278 Eh
Thermal correction to Energy 0.367096 Eh
Thermal correction to Enthalpy 0.368040 Eh
Thermal correction to Gibbs Free Energy 0.294589 Eh
Sum of electronic and zero-point Energies -955.530885 Eh
Sum of electronic and thermal Energies -955.510067 Eh
Sum of electronic and thermal Enthalpies -955.509123 Eh
Sum of electronic and thermal Free Energies -955.582573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7409 2.9211 4.0031 5.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1855 -123.5225 -120.5024 8.8906 -20.0409 1.7483

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