GENERAL INFO

Title: 000121030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 2
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: -727.089680082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0585 -4.7323 -1.4983 5.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7577 -90.9417 -100.1758 -6.3537 -0.8821 2.0384

JOB |

Energies

Energy Value Units
SCF Done: -727.089675895 Eh
Zero-point correction 0.283760 Eh
Thermal correction to Energy 0.301224 Eh
Thermal correction to Enthalpy 0.302168 Eh
Thermal correction to Gibbs Free Energy 0.235424 Eh
Sum of electronic and zero-point Energies -726.805916 Eh
Sum of electronic and thermal Energies -726.788452 Eh
Sum of electronic and thermal Enthalpies -726.787508 Eh
Sum of electronic and thermal Free Energies -726.854252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9560 -5.0052 -0.4480 5.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2063 -90.5045 -100.2955 6.4269 1.0784 1.6891

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