GENERAL INFO

Title: 000152417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -839.372630888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4590 -3.6532 3.5538 6.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9587 -104.2939 -105.3091 12.2129 -5.8460 8.1201

JOB |

Energies

Energy Value Units
SCF Done: -839.372609701 Eh
Zero-point correction 0.287376 Eh
Thermal correction to Energy 0.304813 Eh
Thermal correction to Enthalpy 0.305757 Eh
Thermal correction to Gibbs Free Energy 0.240835 Eh
Sum of electronic and zero-point Energies -839.085234 Eh
Sum of electronic and thermal Energies -839.067797 Eh
Sum of electronic and thermal Enthalpies -839.066852 Eh
Sum of electronic and thermal Free Energies -839.131775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3524 -3.3380 -2.4635 6.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2206 -101.9026 -101.7034 -11.9200 -6.0746 -7.5459

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