GENERAL INFO

Title: 000057770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35756
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: -802.178345004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1239 5.5022 2.4651 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4160 -104.1374 -102.2008 9.2613 5.8795 -3.8483

JOB |

Energies

Energy Value Units
SCF Done: -802.178348120 Eh
Zero-point correction 0.285988 Eh
Thermal correction to Energy 0.304773 Eh
Thermal correction to Enthalpy 0.305717 Eh
Thermal correction to Gibbs Free Energy 0.238053 Eh
Sum of electronic and zero-point Energies -801.892360 Eh
Sum of electronic and thermal Energies -801.873575 Eh
Sum of electronic and thermal Enthalpies -801.872631 Eh
Sum of electronic and thermal Free Energies -801.940295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 5.4812 -2.5144 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7435 -104.6047 -102.0418 -9.0405 6.0459 3.7641

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