GENERAL INFO

Title: 000115546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89963
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: -802.299805586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 -0.0765 0.0335 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1368 -101.6685 -108.2881 1.3682 -0.8234 -5.6800

JOB |

Energies

Energy Value Units
SCF Done: -802.299818144 Eh
Zero-point correction 0.289679 Eh
Thermal correction to Energy 0.306828 Eh
Thermal correction to Enthalpy 0.307773 Eh
Thermal correction to Gibbs Free Energy 0.244868 Eh
Sum of electronic and zero-point Energies -802.010139 Eh
Sum of electronic and thermal Energies -801.992990 Eh
Sum of electronic and thermal Enthalpies -801.992045 Eh
Sum of electronic and thermal Free Energies -802.054950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7058 -0.0990 -0.0468 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6202 -100.8412 -108.9059 0.2156 0.1065 5.3235

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