GENERAL INFO

Title: 000050035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.210777414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 1.9420 0.7808 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0700 -102.2950 -105.4453 5.7214 3.1394 -1.6274

JOB |

Energies

Energy Value Units
SCF Done: -802.210785113 Eh
Zero-point correction 0.287709 Eh
Thermal correction to Energy 0.306064 Eh
Thermal correction to Enthalpy 0.307009 Eh
Thermal correction to Gibbs Free Energy 0.238552 Eh
Sum of electronic and zero-point Energies -801.923076 Eh
Sum of electronic and thermal Energies -801.904721 Eh
Sum of electronic and thermal Enthalpies -801.903777 Eh
Sum of electronic and thermal Free Energies -801.972233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 -1.9079 0.8701 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7692 -102.1712 -105.6498 5.1834 -2.8613 1.5519

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