GENERAL INFO

Title: 000173941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -823.254507706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7536 3.4128 -0.6351 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4286 -102.9171 -98.8592 13.5334 1.9003 -0.8541

JOB |

Energies

Energy Value Units
SCF Done: -823.254541678 Eh
Zero-point correction 0.296040 Eh
Thermal correction to Energy 0.314745 Eh
Thermal correction to Enthalpy 0.315689 Eh
Thermal correction to Gibbs Free Energy 0.248300 Eh
Sum of electronic and zero-point Energies -822.958501 Eh
Sum of electronic and thermal Energies -822.939797 Eh
Sum of electronic and thermal Enthalpies -822.938853 Eh
Sum of electronic and thermal Free Energies -823.006242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7371 3.4666 -0.3477 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9893 -101.3506 -101.6880 -11.1353 6.2063 3.2703

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