GENERAL INFO

Title: 000150131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 5
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: -915.606083047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6877 -0.6850 -5.5619 6.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1053 -109.5210 -119.8798 -4.3310 -8.0514 2.1450

JOB |

Energies

Energy Value Units
SCF Done: -915.606017489 Eh
Zero-point correction 0.308533 Eh
Thermal correction to Energy 0.330503 Eh
Thermal correction to Enthalpy 0.331448 Eh
Thermal correction to Gibbs Free Energy 0.253072 Eh
Sum of electronic and zero-point Energies -915.297485 Eh
Sum of electronic and thermal Energies -915.275514 Eh
Sum of electronic and thermal Enthalpies -915.274570 Eh
Sum of electronic and thermal Free Energies -915.352946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7879 1.8091 -5.2331 6.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6363 -113.5707 -117.2364 5.3401 -8.5431 4.3621

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