GENERAL INFO

Title: 000013944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9646
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: -955.935930898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -2.0521 -2.2843 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4194 -119.8668 -127.2018 -3.7573 3.2029 6.7674

JOB |

Energies

Energy Value Units
SCF Done: -955.935915004 Eh
Zero-point correction 0.351606 Eh
Thermal correction to Energy 0.371971 Eh
Thermal correction to Enthalpy 0.372915 Eh
Thermal correction to Gibbs Free Energy 0.300906 Eh
Sum of electronic and zero-point Energies -955.584309 Eh
Sum of electronic and thermal Energies -955.563944 Eh
Sum of electronic and thermal Enthalpies -955.563000 Eh
Sum of electronic and thermal Free Energies -955.635009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9353 2.5267 1.6338 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9500 -116.5589 -129.7130 2.2655 -4.6942 3.6154

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